CID 87207

Methyl 2,2-dichloropropionate

Structural Information

Molecular Formula
C4H6Cl2O2
SMILES
CC(C(=O)OC)(Cl)Cl
InChI
InChI=1S/C4H6Cl2O2/c1-4(5,6)3(7)8-2/h1-2H3
InChIKey
RDYUJBOUMXIDPY-UHFFFAOYSA-N
Compound name
methyl 2,2-dichloropropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

155.97449 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.98177 124.4
[M+Na]+ 178.96371 134.2
[M-H]- 154.96721 124.9
[M+NH4]+ 174.00831 146.9
[M+K]+ 194.93765 131.7
[M+H-H2O]+ 138.97175 122.8
[M+HCOO]- 200.97269 137.5
[M+CH3COO]- 214.98834 173.5
[M+Na-2H]- 176.94916 131.0
[M]+ 155.97394 128.5
[M]- 155.97504 128.5
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