PubChemLite - (5s)-5-[(e)-(3-chlorophenyl)azo]-1-(dichloromethyl)-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C20H15Cl3N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H15Cl3N4O/c1-11-5-6-16-15(9-11)17-14(18(22)23)7-8-27(17)19(20(28)24-16)26-25-13-4-2-3-12(21)10-13/h2-10,18-19H,1H3,(H,24,28)/t19-/m1/s1

InChIKey

BNDUPYWELWOKJS-LJQANCHMSA-N

Compound name

(5S)-5-[(3-chlorophenyl)diazenyl]-1-(dichloromethyl)-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]+	433.03844	200.5
[M+Na]+	455.02038	212.8
[M-H]-	431.02388	206.9
[M+NH4]+	450.06498	213.3
[M+K]+	470.99432	209.1
[M+H-H2O]+	415.02842	190.7
[M+HCOO]-	477.02936	207.5
[M+CH3COO]-	491.04501	209.5
[M+Na-2H]-	453.00583	201.1
[M]+	432.03061	202.6
[M]-	432.03171	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.03844

200.5

[M+Na]+

455.02038

212.8

[M-H]-

431.02388

206.9

[M+NH4]+

450.06498

213.3

[M+K]+

470.99432

209.1

[M+H-H2O]+

415.02842

190.7

[M+HCOO]-

477.02936

207.5

[M+CH3COO]-

491.04501

209.5

[M+Na-2H]-

453.00583

201.1

[M]+

432.03061

202.6

[M]-

432.03171

202.6

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

(5s)-5-[(e)-(3-chlorophenyl)azo]-1-(dichloromethyl)-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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