CID 3079172

2-cyano-3-(p-chlorobenzoyl)propionic acid

Structural Information

Molecular Formula
C11H8ClNO3
SMILES
C1=CC(=CC=C1C(=O)CC(C#N)C(=O)O)Cl
InChI
InChI=1S/C11H8ClNO3/c12-9-3-1-7(2-4-9)10(14)5-8(6-13)11(15)16/h1-4,8H,5H2,(H,15,16)
InChIKey
WFMLJUZCCNCWEI-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-cyano-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.01927 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02655 147.1
[M+Na]+ 260.00849 158.1
[M+NH4]+ 255.05309 150.6
[M+K]+ 275.98243 150.4
[M-H]- 236.01199 140.0
[M+Na-2H]- 257.99394 149.5
[M]+ 237.01872 145.9
[M]- 237.01982 145.9
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

patents stripe