CID 6284066

Nsc382960

Structural Information

Molecular Formula
C18H13ClN4O4
SMILES
C1=CC(=CC=C1/C=C/C(=O)NC2C=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O)Cl
InChI
InChI=1S/C18H13ClN4O4/c19-12-4-1-11(2-5-12)3-8-17(24)21-16-10-20-14-7-6-13(23(26)27)9-15(14)22-18(16)25/h1-10,16H,(H,21,24)(H,22,25)/b8-3+
InChIKey
VCMOZQACUJPBAC-FPYGCLRLSA-N
Compound name
(E)-3-(4-chlorophenyl)-N-(8-nitro-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.06253 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06981 188.5
[M+Na]+ 407.05175 194.5
[M-H]- 383.05525 193.1
[M+NH4]+ 402.09635 196.8
[M+K]+ 423.02569 189.7
[M+H-H2O]+ 367.05979 183.3
[M+HCOO]- 429.06073 202.8
[M+CH3COO]- 443.07638 210.5
[M+Na-2H]- 405.03720 193.6
[M]+ 384.06198 184.3
[M]- 384.06308 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.