CID 54149448

4-bromo-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C6H11BrO2
SMILES
CC(C)(CC(=O)O)CBr
InChI
InChI=1S/C6H11BrO2/c1-6(2,4-7)3-5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKey
OGSIWPPNFLFXOH-UHFFFAOYSA-N
Compound name
4-bromo-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

193.99425 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00153 135.8
[M+Na]+ 216.98347 146.5
[M-H]- 192.98697 137.8
[M+NH4]+ 212.02807 158.2
[M+K]+ 232.95741 136.4
[M+H-H2O]+ 176.99151 137.1
[M+HCOO]- 238.99245 153.8
[M+CH3COO]- 253.00810 179.5
[M+Na-2H]- 214.96892 142.7
[M]+ 193.99370 154.5
[M]- 193.99480 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe