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 151.3
[M+Na]+ 260.00849 161.1
[M-H]- 236.01199 153.5
[M+NH4]+ 255.05309 167.2
[M+K]+ 275.98243 156.6
[M+H-H2O]+ 220.01653 140.2
[M+HCOO]- 282.01747 164.6
[M+CH3COO]- 296.03312 199.4
[M+Na-2H]- 257.99394 153.0
[M]+ 237.01872 148.3
[M]- 237.01982 148.3
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