CID 16077286

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

Structural Information

Molecular Formula
C21H18Cl2N4O2
SMILES
CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC(=CC=C4)OC
InChI
InChI=1S/C21H18Cl2N4O2/c1-12-6-7-17-16(10-12)18-15(19(22)23)8-9-27(18)20(21(28)24-17)26-25-13-4-3-5-14(11-13)29-2/h3-11,19-20H,1-2H3,(H,24,28)/t20-/m1/s1
InChIKey
QKBILFHVVXNSAF-HXUWFJFHSA-N
Compound name
(5S)-1-(dichloromethyl)-5-[(3-methoxyphenyl)diazenyl]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.0807 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.