PubChemLite - 4-[2-[4-[[(4-dimethylaminophenyl)methylamino]methyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile (C34H31N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C34H31N5O2/c1-38(2)28-17-11-25(12-18-28)22-36-21-24-9-13-26(14-10-24)30-19-31-29-5-3-4-6-32(29)41-34(39(31)37-30)33(40)27-15-7-23(20-35)8-16-27/h3-18,31,34,36H,19,21-22H2,1-2H3

InChIKey

UPKACLNAKLBOSC-UHFFFAOYSA-N

Compound name

4-[2-[4-[[[4-(dimethylamino)phenyl]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]+	542.25508	237.6
[M+Na]+	564.23702	244.2
[M-H]-	540.24052	245.3
[M+NH4]+	559.28162	239.5
[M+K]+	580.21096	233.1
[M+H-H2O]+	524.24506	217.3
[M+HCOO]-	586.24600	248.5
[M+CH3COO]-	600.26165	240.9
[M+Na-2H]-	562.22247	234.8
[M]+	541.24725	231.9
[M]-	541.24835	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.25508

237.6

[M+Na]+

564.23702

244.2

[M-H]-

540.24052

245.3

[M+NH4]+

559.28162

239.5

[M+K]+

580.21096

233.1

[M+H-H2O]+

524.24506

217.3

[M+HCOO]-

586.24600

248.5

[M+CH3COO]-

600.26165

240.9

[M+Na-2H]-

562.22247

234.8

[M]+

541.24725

231.9

[M]-

541.24835

231.9

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)methylamino]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