CID 543085

1578-14-9

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

4
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 127.6
[M+Na]+ 200.95216 128.0
[M+NH4]+ 195.99676 131.2
[M+K]+ 216.92610 130.7
[M-H]- 176.95566 124.6
[M+Na-2H]- 198.93761 127.6
[M]+ 177.96239 125.3
[M]- 177.96349 125.3
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