CID 271932

3-bromo-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(C)(CBr)C(=O)O
InChI
InChI=1S/C5H9BrO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey
FYHBVTYDATZUEE-UHFFFAOYSA-N
Compound name
3-bromo-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
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 131.1
[M+Na]+ 202.96781 142.2
[M-H]- 178.97131 133.3
[M+NH4]+ 198.01241 154.0
[M+K]+ 218.94175 132.4
[M+H-H2O]+ 162.97585 132.6
[M+HCOO]- 224.97679 149.4
[M+CH3COO]- 238.99244 176.6
[M+Na-2H]- 200.95326 138.5
[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