CID 5388449

Nsc636378

Structural Information

Molecular Formula
C18H14N4O4
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2C=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C18H14N4O4/c23-17(9-6-12-4-2-1-3-5-12)20-16-11-19-14-8-7-13(22(25)26)10-15(14)21-18(16)24/h1-11,16H,(H,20,23)(H,21,24)/b9-6+
InChIKey
GFRDFQRMERFAFB-RMKNXTFCSA-N
Compound name
(E)-N-(8-nitro-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl)-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10878 181.6
[M+Na]+ 373.09072 185.6
[M-H]- 349.09422 186.4
[M+NH4]+ 368.13532 190.0
[M+K]+ 389.06466 181.7
[M+H-H2O]+ 333.09876 176.2
[M+HCOO]- 395.09970 200.1
[M+CH3COO]- 409.11535 206.0
[M+Na-2H]- 371.07617 187.8
[M]+ 350.10095 174.8
[M]- 350.10205 174.8
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.