CID 74924

2052-01-9

Structural Information

Molecular Formula
C4H7BrO2
SMILES
CC(C)(C(=O)O)Br
InChI
InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
InChIKey
XXSPGBOGLXKMDU-UHFFFAOYSA-N
Compound name
2-bromo-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

5079
Patents

165.96294 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.97022 126.4
[M+Na]+ 188.95216 137.9
[M-H]- 164.95566 128.7
[M+NH4]+ 183.99676 149.9
[M+K]+ 204.92610 128.4
[M+H-H2O]+ 148.96020 128.2
[M+HCOO]- 210.96114 145.1
[M+CH3COO]- 224.97679 173.8
[M+Na-2H]- 186.93761 134.4
[M]+ 165.96239 144.4
[M]- 165.96349 144.4
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