CID 91896053

2-cyano-n-{2',3-dichloro-[1,1'-biphenyl]-4-yl}-3-oxobutanamide

Structural Information

Molecular Formula
C17H12Cl2N2O2
SMILES
CC(=O)C(C#N)C(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2Cl)Cl
InChI
InChI=1S/C17H12Cl2N2O2/c1-10(22)13(9-20)17(23)21-16-7-6-11(8-15(16)19)12-4-2-3-5-14(12)18/h2-8,13H,1H3,(H,21,23)
InChIKey
ZENGPBUSKZLWHX-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0276 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.03488 181.9
[M+Na]+ 369.01682 192.5
[M-H]- 345.02032 186.8
[M+NH4]+ 364.06142 194.6
[M+K]+ 384.99076 184.6
[M+H-H2O]+ 329.02486 169.7
[M+HCOO]- 391.02580 191.9
[M+CH3COO]- 405.04145 221.7
[M+Na-2H]- 367.00227 181.2
[M]+ 346.02705 180.2
[M]- 346.02815 180.2
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.