PubChemLite - (5s)-1-(dichloromethyl)-5-[(e)-(4-ethoxyphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C22H20Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CCOC1=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/C22H20Cl2N4O2/c1-3-30-15-7-5-14(6-8-15)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

FIAKLUXAKUUCJU-OAQYLSRUSA-N

Compound name

(5S)-1-(dichloromethyl)-5-[(4-ethoxyphenyl)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]+	443.10362	206.0
[M+Na]+	465.08556	216.6
[M-H]-	441.08906	213.8
[M+NH4]+	460.13016	218.1
[M+K]+	481.05950	213.8
[M+H-H2O]+	425.09360	196.1
[M+HCOO]-	487.09454	217.6
[M+CH3COO]-	501.11019	215.1
[M+Na-2H]-	463.07101	206.7
[M]+	442.09579	209.7
[M]-	442.09689	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.10362

206.0

[M+Na]+

465.08556

216.6

[M-H]-

441.08906

213.8

[M+NH4]+

460.13016

218.1

[M+K]+

481.05950

213.8

[M+H-H2O]+

425.09360

196.1

[M+HCOO]-

487.09454

217.6

[M+CH3COO]-

501.11019

215.1

[M+Na-2H]-

463.07101

206.7

[M]+

442.09579

209.7

[M]-

442.09689

209.7

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-ethoxyphenyl)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