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]+ 313.073836 177.6
[M+Na]+ 335.055778 186.9
[M-H]- 311.059284 182.7
[M+NH4]+ 330.100383 190.7
[M+K]+ 351.029718 180.1
[M+H-H2O]+ 295.063820 164.2
[M+HCOO]- 357.064761 192.0
[M+CH3COO]- 371.080411 217.0
[M+Na-2H]- 333.041226 178.0
[M]+ 312.06601142 174.0
[M]- 312.06710858 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.