PubChemLite - (5s)-1-(dichloromethyl)-5-[(e)-(4-ethylphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C22H20Cl2N4O)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)N=N[C@H]2C(=O)NC3=C(C=C(C=C3)C)C4=C(C=CN24)C(Cl)Cl

InChI

InChI=1S/C22H20Cl2N4O/c1-3-14-5-7-15(8-6-14)26-27-21-22(29)25-18-9-4-13(2)12-17(18)19-16(20(23)24)10-11-28(19)21/h4-12,20-21H,3H2,1-2H3,(H,25,29)/t21-/m1/s1

InChIKey

GXLBCLCAGBSURY-OAQYLSRUSA-N

Compound name

(5S)-1-(dichloromethyl)-5-[(4-ethylphenyl)diazenyl]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

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]+	427.10868	203.9
[M+Na]+	449.09062	214.8
[M-H]-	425.09412	211.6
[M+NH4]+	444.13522	216.7
[M+K]+	465.06456	211.0
[M+H-H2O]+	409.09866	194.1
[M+HCOO]-	471.09960	215.3
[M+CH3COO]-	485.11525	213.1
[M+Na-2H]-	447.07607	204.4
[M]+	426.10085	206.2
[M]-	426.10195	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10868

203.9

[M+Na]+

449.09062

214.8

[M-H]-

425.09412

211.6

[M+NH4]+

444.13522

216.7

[M+K]+

465.06456

211.0

[M+H-H2O]+

409.09866

194.1

[M+HCOO]-

471.09960

215.3

[M+CH3COO]-

485.11525

213.1

[M+Na-2H]-

447.07607

204.4

[M]+

426.10085

206.2

[M]-

426.10195

206.2

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

(5s)-1-(dichloromethyl)-5-[(e)-(4-ethylphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe