CID 6857373

3,3-dichloropropanoic acid

Structural Information

Molecular Formula
C3H4Cl2O2
SMILES
C(C(Cl)Cl)C(=O)O
InChI
InChI=1S/C3H4Cl2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
InChIKey
HFPLCFMATPQWMD-UHFFFAOYSA-N
Compound name
3,3-dichloropropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

524
Patents

141.95883 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.96611 119.9
[M+Na]+ 164.94805 128.9
[M-H]- 140.95155 118.8
[M+NH4]+ 159.99265 141.9
[M+K]+ 180.92199 125.8
[M+H-H2O]+ 124.95609 118.3
[M+HCOO]- 186.95703 132.5
[M+CH3COO]- 200.97268 169.1
[M+Na-2H]- 162.93350 124.7
[M]+ 141.95828 121.7
[M]- 141.95938 121.7
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