CID 21333169

64805-71-6

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(CCBr)C(=O)O
InChI
InChI=1S/C5H9BrO2/c1-4(2-3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKey
AFUWKGZPMVUKIN-UHFFFAOYSA-N
Compound name
4-bromo-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
Patents

179.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 131.3
[M+Na]+ 202.96781 141.7
[M-H]- 178.97131 133.2
[M+NH4]+ 198.01241 154.0
[M+K]+ 218.94175 132.0
[M+H-H2O]+ 162.97585 132.2
[M+HCOO]- 224.97679 150.1
[M+CH3COO]- 238.99244 177.2
[M+Na-2H]- 200.95326 136.9
[M]+ 179.97804 149.4
[M]- 179.97914 149.4
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