CID 91896064

N-{3-chloro-[1,1'-biphenyl]-4-yl}-2-cyano-3-oxobutanamide

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
CC(=O)C(C#N)C(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)Cl
InChI
InChI=1S/C17H13ClN2O2/c1-11(21)14(10-19)17(22)20-16-8-7-13(9-15(16)18)12-5-3-2-4-6-12/h2-9,14H,1H3,(H,20,22)
InChIKey
BMLSPIAZEZWJGN-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-phenylphenyl)-2-cyano-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.06656 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 177.6
[M+Na]+ 335.05578 186.9
[M-H]- 311.05928 182.7
[M+NH4]+ 330.10038 190.7
[M+K]+ 351.02972 180.1
[M+H-H2O]+ 295.06382 164.2
[M+HCOO]- 357.06476 192.0
[M+CH3COO]- 371.08041 217.0
[M+Na-2H]- 333.04123 178.0
[M]+ 312.06601 174.0
[M]- 312.06711 174.0
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.