CID 76934

Methyl 3-bromopropanoate

Structural Information

Molecular Formula
C4H7BrO2
SMILES
COC(=O)CCBr
InChI
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
InChIKey
KQEVIFKPZOGBMZ-UHFFFAOYSA-N
Compound name
methyl 3-bromopropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

3382
Patents

165.96294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.97022 124.9
[M+Na]+ 188.95216 136.5
[M-H]- 164.95566 128.4
[M+NH4]+ 183.99676 149.1
[M+K]+ 204.92610 127.7
[M+H-H2O]+ 148.96020 126.0
[M+HCOO]- 210.96114 146.5
[M+CH3COO]- 224.97679 175.5
[M+Na-2H]- 186.93761 132.9
[M]+ 165.96239 145.2
[M]- 165.96349 145.2
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