CID 16077285

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

Structural Information

Molecular Formula
C20H15Cl2N5O3
SMILES
CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H15Cl2N5O3/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(10-12)27(29)30/h2-10,18-19H,1H3,(H,23,28)/t19-/m1/s1
InChIKey
UIHDWJOSKBRKGN-LJQANCHMSA-N
Compound name
(5S)-1-(dichloromethyl)-10-methyl-5-[(3-nitrophenyl)diazenyl]-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

443.0552 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06248 206.6
[M+Na]+ 466.04442 214.9
[M-H]- 442.04792 214.1
[M+NH4]+ 461.08902 217.1
[M+K]+ 482.01836 209.7
[M+H-H2O]+ 426.05246 200.9
[M+HCOO]- 488.05340 219.1
[M+CH3COO]- 502.06905 228.4
[M+Na-2H]- 464.02987 210.0
[M]+ 443.05465 206.8
[M]- 443.05575 206.8
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.