CID 5917021

Nsc636994

Structural Information

Molecular Formula
C18H14ClN3O2
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2C=NC3=C(C=C(C=C3)Cl)NC2=O
InChI
InChI=1S/C18H14ClN3O2/c19-13-7-8-14-15(10-13)22-18(24)16(11-20-14)21-17(23)9-6-12-4-2-1-3-5-12/h1-11,16H,(H,21,23)(H,22,24)/b9-6+
InChIKey
LICPWLGCNWVBNL-RMKNXTFCSA-N
Compound name
(E)-N-(8-chloro-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

339.07745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08473 177.5
[M+Na]+ 362.06667 185.3
[M-H]- 338.07017 182.0
[M+NH4]+ 357.11127 188.6
[M+K]+ 378.04061 182.7
[M+H-H2O]+ 322.07471 168.6
[M+HCOO]- 384.07565 191.2
[M+CH3COO]- 398.09130 186.8
[M+Na-2H]- 360.05212 181.7
[M]+ 339.07690 174.3
[M]- 339.07800 174.3
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.