CID 11268

2-bromoisovaleric acid

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(C)C(C(=O)O)Br
InChI
InChI=1S/C5H9BrO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKey
UEBARDWJXBGYEJ-UHFFFAOYSA-N
Compound name
2-bromo-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1143
Patents

179.97859 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 131.6
[M+Na]+ 202.967808 141.8
[M-H]- 178.971314 133.6
[M+NH4]+ 198.012413 154.2
[M+K]+ 218.941748 132.5
[M+H-H2O]+ 162.975850 132.5
[M+HCOO]- 224.976791 149.5
[M+CH3COO]- 238.992441 178.0
[M+Na-2H]- 200.953256 136.0
[M]+ 179.97804142 149.1
[M]- 179.97913858 149.1
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