CID 3079172

124500-02-3

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]+ 238.026546 151.3
[M+Na]+ 260.008488 161.1
[M-H]- 236.011994 153.5
[M+NH4]+ 255.053093 167.2
[M+K]+ 275.982428 156.6
[M+H-H2O]+ 220.016530 140.2
[M+HCOO]- 282.017471 164.6
[M+CH3COO]- 296.033121 199.4
[M+Na-2H]- 257.993936 153.0
[M]+ 237.01872142 148.3
[M]- 237.01981858 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