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

9662
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

literature stripe

Patent stripe

patents stripe