CID 16077279

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

Structural Information

Molecular Formula
C20H16Cl2N4O
SMILES
CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC=CC=C4
InChI
InChI=1S/C20H16Cl2N4O/c1-12-7-8-16-15(11-12)17-14(18(21)22)9-10-26(17)19(20(27)23-16)25-24-13-5-3-2-4-6-13/h2-11,18-19H,1H3,(H,23,27)/t19-/m1/s1
InChIKey
ZBOHZNZWJYWEAP-LJQANCHMSA-N
Compound name
(5S)-1-(dichloromethyl)-10-methyl-5-phenyldiazenyl-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

398.07013 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07741 194.4
[M+Na]+ 421.05935 205.4
[M-H]- 397.06285 202.1
[M+NH4]+ 416.10395 208.0
[M+K]+ 437.03329 201.8
[M+H-H2O]+ 381.06739 184.7
[M+HCOO]- 443.06833 206.5
[M+CH3COO]- 457.08398 204.2
[M+Na-2H]- 419.04480 196.6
[M]+ 398.06958 195.8
[M]- 398.07068 195.8
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.