PubChemLite - 4-[2-[4-[[(4-dimethylaminophenyl)methyl-methyl-amino]methyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile (C35H33N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C35H33N5O2/c1-38(2)29-18-12-26(13-19-29)23-39(3)22-25-10-14-27(15-11-25)31-20-32-30-6-4-5-7-33(30)42-35(40(32)37-31)34(41)28-16-8-24(21-36)9-17-28/h4-19,32,35H,20,22-23H2,1-3H3

InChIKey

ZMPIIONPUMYBDZ-UHFFFAOYSA-N

Compound name

4-[2-[4-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	556.27068	242.1
[M+Na]+	578.25262	248.2
[M-H]-	554.25612	250.6
[M+NH4]+	573.29722	243.8
[M+K]+	594.22656	238.1
[M+H-H2O]+	538.26066	221.4
[M+HCOO]-	600.26160	253.0
[M+CH3COO]-	614.27725	245.2
[M+Na-2H]-	576.23807	238.0
[M]+	555.26285	237.5
[M]-	555.26395	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.27068

242.1

[M+Na]+

578.25262

248.2

[M-H]-

554.25612

250.6

[M+NH4]+

573.29722

243.8

[M+K]+

594.22656

238.1

[M+H-H2O]+

538.26066

221.4

[M+HCOO]-

600.26160

253.0

[M+CH3COO]-

614.27725

245.2

[M+Na-2H]-

576.23807

238.0

[M]+

555.26285

237.5

[M]-

555.26395

237.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[2-[4-[[(4-dimethylaminophenyl)methyl-methyl-amino]methyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe