CID 13818649

4-chloro-4-oxobutanoic acid

Structural Information

Molecular Formula
C4H5ClO3
SMILES
C(CC(=O)Cl)C(=O)O
InChI
InChI=1S/C4H5ClO3/c5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)
InChIKey
MMZMROHDQCJAJT-UHFFFAOYSA-N
Compound name
4-chloro-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

652
Patents

135.99272 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.999996 121.0
[M+Na]+ 158.981938 129.6
[M-H]- 134.985444 120.4
[M+NH4]+ 154.026543 142.9
[M+K]+ 174.955878 127.8
[M+H-H2O]+ 118.989980 118.2
[M+HCOO]- 180.990921 138.7
[M+CH3COO]- 195.006571 168.2
[M+Na-2H]- 156.967386 125.9
[M]+ 135.99217142 123.1
[M]- 135.99326858 123.1
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

patents stripe