PubChemLite - 7,7'-methylenebis(2,3,4,5-tetrahydro-4-methyl-1h-1,5-benzodiazepine-2-carbonitrile) (C23H26N6)

Structural Information

Molecular Formula

SMILES

CC1CC(NC2=C(N1)C=C(C=C2)CC3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N

InChI

InChI=1S/C23H26N6/c1-14-7-18(12-24)28-20-5-3-16(10-22(20)26-14)9-17-4-6-21-23(11-17)27-15(2)8-19(13-25)29-21/h3-6,10-11,14-15,18-19,26-29H,7-9H2,1-2H3

InChIKey

COVCTIVNMXBZOA-UHFFFAOYSA-N

Compound name

7-[(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)methyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

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]+	387.22918	189.9
[M+Na]+	409.21112	197.8
[M-H]-	385.21462	189.5
[M+NH4]+	404.25572	193.0
[M+K]+	425.18506	191.8
[M+H-H2O]+	369.21916	174.3
[M+HCOO]-	431.22010	190.2
[M+CH3COO]-	445.23575	191.2
[M+Na-2H]-	407.19657	187.5
[M]+	386.22135	175.7
[M]-	386.22245	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.22918

189.9

[M+Na]+

409.21112

197.8

[M-H]-

385.21462

189.5

[M+NH4]+

404.25572

193.0

[M+K]+

425.18506

191.8

[M+H-H2O]+

369.21916

174.3

[M+HCOO]-

431.22010

190.2

[M+CH3COO]-

445.23575

191.2

[M+Na-2H]-

407.19657

187.5

[M]+

386.22135

175.7

[M]-

386.22245

175.7

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

7,7'-methylenebis(2,3,4,5-tetrahydro-4-methyl-1h-1,5-benzodiazepine-2-carbonitrile)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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