CID 117439529

1897493-84-3

Structural Information

Molecular Formula
C11H12BrFO2
SMILES
CC(C)(CC1=CC(=C(C=C1)Br)F)C(=O)O
InChI
InChI=1S/C11H12BrFO2/c1-11(2,10(14)15)6-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
WLYUKUQSXILIMN-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.00046 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00774 153.3
[M+Na]+ 296.98968 164.7
[M-H]- 272.99318 157.3
[M+NH4]+ 292.03428 172.9
[M+K]+ 312.96362 153.1
[M+H-H2O]+ 256.99772 153.0
[M+HCOO]- 318.99866 170.3
[M+CH3COO]- 333.01431 193.8
[M+Na-2H]- 294.97513 158.2
[M]+ 273.99991 171.2
[M]- 274.00101 171.2
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

No patent data available for this compound.