PubChemLite - (5s)-1-(dichloromethyl)-5-[(e)-(4-methoxyphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C21H18Cl2N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H18Cl2N4O2/c1-12-3-8-17-16(11-12)18-15(19(22)23)9-10-27(18)20(21(28)24-17)26-25-13-4-6-14(29-2)7-5-13/h3-11,19-20H,1-2H3,(H,24,28)/t20-/m1/s1

InChIKey

KFZGJVDAQFNHFD-HXUWFJFHSA-N

Compound name

(5S)-1-(dichloromethyl)-5-[(4-methoxyphenyl)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]+	429.08798	201.7
[M+Na]+	451.06992	212.8
[M-H]-	427.07342	209.7
[M+NH4]+	446.11452	214.4
[M+K]+	467.04386	210.1
[M+H-H2O]+	411.07796	192.0
[M+HCOO]-	473.07890	213.7
[M+CH3COO]-	487.09455	211.3
[M+Na-2H]-	449.05537	203.0
[M]+	428.08015	205.1
[M]-	428.08125	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.08798

201.7

[M+Na]+

451.06992

212.8

[M-H]-

427.07342

209.7

[M+NH4]+

446.11452

214.4

[M+K]+

467.04386

210.1

[M+H-H2O]+

411.07796

192.0

[M+HCOO]-

473.07890

213.7

[M+CH3COO]-

487.09455

211.3

[M+Na-2H]-

449.05537

203.0

[M]+

428.08015

205.1

[M]-

428.08125

205.1

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-methoxyphenyl)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

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