PubChemLite - (5s)-1-(dichloromethyl)-5-[(e)-(3-hydroxyphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C20H16Cl2N4O2)

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)O

InChI

InChI=1S/C20H16Cl2N4O2/c1-11-5-6-16-15(9-11)17-14(18(21)22)7-8-26(17)19(20(28)23-16)25-24-12-3-2-4-13(27)10-12/h2-10,18-19,27H,1H3,(H,23,28)/t19-/m1/s1

InChIKey

AATSEKHBNOJQPZ-LJQANCHMSA-N

Compound name

(5S)-1-(dichloromethyl)-5-[(3-hydroxyphenyl)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]+	415.07231	197.2
[M+Na]+	437.05425	208.3
[M-H]-	413.05775	204.2
[M+NH4]+	432.09885	209.8
[M+K]+	453.02819	205.3
[M+H-H2O]+	397.06229	188.1
[M+HCOO]-	459.06323	208.2
[M+CH3COO]-	473.07888	206.6
[M+Na-2H]-	435.03970	198.7
[M]+	414.06448	198.7
[M]-	414.06558	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.07231

197.2

[M+Na]+

437.05425

208.3

[M-H]-

413.05775

204.2

[M+NH4]+

432.09885

209.8

[M+K]+

453.02819

205.3

[M+H-H2O]+

397.06229

188.1

[M+HCOO]-

459.06323

208.2

[M+CH3COO]-

473.07888

206.6

[M+Na-2H]-

435.03970

198.7

[M]+

414.06448

198.7

[M]-

414.06558

198.7

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)-(3-hydroxyphenyl)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