CID 519774

Methyl 2-bromo-2-chloroacetate

Structural Information

Molecular Formula
C3H4BrClO2
SMILES
COC(=O)C(Cl)Br
InChI
InChI=1S/C3H4BrClO2/c1-7-3(6)2(4)5/h2H,1H3
InChIKey
WIBYPHGWXYLWQX-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

327
Patents

185.90833 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.91561 124.6
[M+Na]+ 208.89755 137.4
[M-H]- 184.90105 128.3
[M+NH4]+ 203.94215 148.8
[M+K]+ 224.87149 127.0
[M+H-H2O]+ 168.90559 126.9
[M+HCOO]- 230.90653 141.4
[M+CH3COO]- 244.92218 177.1
[M+Na-2H]- 206.88300 131.8
[M]+ 185.90778 145.6
[M]- 185.90888 145.6
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