CID 119720

Butanoic acid, 4-chloro-3-oxo-

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1488
Patents

135.99272 Da
Monoisotopic Mass

0.3
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