CID 54727983

Dhodh-in-8

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C2=CC=CC=C2Cl)/O
InChI
InChI=1S/C17H13ClN2O2/c1-11(21)15(10-19)17(22)20-13-8-6-12(7-9-13)14-4-2-3-5-16(14)18/h2-9,21H,1H3,(H,20,22)/b15-11-
InChIKey
LPTUTTULCBOUPL-PTNGSMBKSA-N
Compound name
(Z)-N-[4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.06656 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 172.5
[M+Na]+ 335.05578 184.6
[M+NH4]+ 330.10038 176.1
[M+K]+ 351.02972 174.8
[M-H]- 311.05928 168.4
[M+Na-2H]- 333.04123 176.6
[M]+ 312.06601 172.4
[M]- 312.06711 172.4
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.