PubChemLite - 4-[2-[4-[[2-dimethylaminoethyl(methyl)amino]methyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile (C30H31N5O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C30H31N5O2/c1-33(2)16-17-34(3)20-22-10-12-23(13-11-22)26-18-27-25-6-4-5-7-28(25)37-30(35(27)32-26)29(36)24-14-8-21(19-31)9-15-24/h4-15,27,30H,16-18,20H2,1-3H3

InChIKey

YQDMIKBUGKIGJP-UHFFFAOYSA-N

Compound name

4-[2-[4-[[2-(dimethylamino)ethyl-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]+	494.25505	225.1
[M+Na]+	516.23699	231.5
[M-H]-	492.24049	231.9
[M+NH4]+	511.28159	229.9
[M+K]+	532.21093	223.1
[M+H-H2O]+	476.24503	205.8
[M+HCOO]-	538.24597	237.1
[M+CH3COO]-	552.26162	229.7
[M+Na-2H]-	514.22244	222.6
[M]+	493.24722	221.6
[M]-	493.24832	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.25505

225.1

[M+Na]+

516.23699

231.5

[M-H]-

492.24049

231.9

[M+NH4]+

511.28159

229.9

[M+K]+

532.21093

223.1

[M+H-H2O]+

476.24503

205.8

[M+HCOO]-

538.24597

237.1

[M+CH3COO]-

552.26162

229.7

[M+Na-2H]-

514.22244

222.6

[M]+

493.24722

221.6

[M]-

493.24832

221.6

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

4-[2-[4-[[2-dimethylaminoethyl(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

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