CID 6380870

40053-01-8

Structural Information

Molecular Formula
C5H7BrO2
SMILES
C/C(=C\Br)/C(=O)OC
InChI
InChI=1S/C5H7BrO2/c1-4(3-6)5(7)8-2/h3H,1-2H3/b4-3+
InChIKey
HQKAHZMYDADHPE-ONEGZZNKSA-N
Compound name
methyl (E)-3-bromo-2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

177.96294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.97022 128.4
[M+Na]+ 200.95216 139.7
[M-H]- 176.95566 131.8
[M+NH4]+ 195.99676 152.0
[M+K]+ 216.92610 130.5
[M+H-H2O]+ 160.96020 129.4
[M+HCOO]- 222.96114 149.0
[M+CH3COO]- 236.97679 177.6
[M+Na-2H]- 198.93761 134.7
[M]+ 177.96239 147.6
[M]- 177.96349 147.6
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