CID 6186725

Nsc636997

Structural Information

Molecular Formula
C18H15ClN4O3
SMILES
C1C(C=NC2=C(N1)C=C(C=C2)[N+](=O)[O-])NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H15ClN4O3/c19-15-4-2-1-3-12(15)5-8-18(24)22-13-10-20-16-7-6-14(23(25)26)9-17(16)21-11-13/h1-10,13,21H,11H2,(H,22,24)/b8-5+
InChIKey
ZSBKLLNHGJSWKZ-VMPITWQZSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-(8-nitro-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.08328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09056 185.7
[M+Na]+ 393.07250 190.9
[M-H]- 369.07600 189.9
[M+NH4]+ 388.11710 194.5
[M+K]+ 409.04644 185.7
[M+H-H2O]+ 353.08054 180.5
[M+HCOO]- 415.08148 199.8
[M+CH3COO]- 429.09713 208.2
[M+Na-2H]- 391.05795 191.3
[M]+ 370.08273 180.5
[M]- 370.08383 180.5
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.