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]+ 195.001526 135.8
[M+Na]+ 216.983468 146.5
[M-H]- 192.986974 137.8
[M+NH4]+ 212.028073 158.2
[M+K]+ 232.957408 136.4
[M+H-H2O]+ 176.991510 137.1
[M+HCOO]- 238.992451 153.8
[M+CH3COO]- 253.008101 179.5
[M+Na-2H]- 214.968916 142.7
[M]+ 193.99370142 154.5
[M]- 193.99479858 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