CID 352460

Methyl 2-bromo-3-methoxypropanoate

Structural Information

Molecular Formula
C5H9BrO3
SMILES
COCC(C(=O)OC)Br
InChI
InChI=1S/C5H9BrO3/c1-8-3-4(6)5(7)9-2/h4H,3H2,1-2H3
InChIKey
NVBLRKGCQVZDMQ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-methoxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

391
Patents

195.97351 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.980786 132.6
[M+Na]+ 218.962728 143.4
[M-H]- 194.966234 135.8
[M+NH4]+ 214.007333 155.4
[M+K]+ 234.936668 135.2
[M+H-H2O]+ 178.970770 133.2
[M+HCOO]- 240.971711 153.1
[M+CH3COO]- 254.987361 180.9
[M+Na-2H]- 216.948176 138.8
[M]+ 195.97296142 153.9
[M]- 195.97405858 153.9
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