CID 543085

2-bromo-3-methylbut-2-enoic acid

Structural Information

Molecular Formula
C5H7BrO2
SMILES
CC(=C(C(=O)O)Br)C
InChI
InChI=1S/C5H7BrO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKey
PKWKVTRJEOMTSE-UHFFFAOYSA-N
Compound name
2-bromo-3-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

177.96294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.97022 129.9
[M+Na]+ 200.95216 140.4
[M-H]- 176.95566 131.9
[M+NH4]+ 195.99676 152.6
[M+K]+ 216.92610 130.5
[M+H-H2O]+ 160.96020 130.9
[M+HCOO]- 222.96114 148.0
[M+CH3COO]- 236.97679 176.5
[M+Na-2H]- 198.93761 134.3
[M]+ 177.96239 146.6
[M]- 177.96349 146.6
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