CID 7899

3-chloropropionic acid

Structural Information

Molecular Formula
C3H5ClO2
SMILES
C(CCl)C(=O)O
InChI
InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKey
QEYMMOKECZBKAC-UHFFFAOYSA-N
Compound name
3-chloropropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

10526
Patents

107.99781 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.00509 115.3
[M+Na]+ 130.98703 124.2
[M-H]- 106.99053 114.7
[M+NH4]+ 126.03163 138.4
[M+K]+ 146.96097 122.4
[M+H-H2O]+ 90.995070 112.7
[M+HCOO]- 152.99601 133.8
[M+CH3COO]- 167.01166 163.2
[M+Na-2H]- 128.97248 121.9
[M]+ 107.99726 116.8
[M]- 107.99836 116.8
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

No patent data available for this compound.