CID 16218288

4-(4-bromophenyl)-2-(trifluoromethyl)butanoic acid

Structural Information

Molecular Formula
C11H10BrF3O2
SMILES
C1=CC(=CC=C1CCC(C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C11H10BrF3O2/c12-8-4-1-7(2-5-8)3-6-9(10(16)17)11(13,14)15/h1-2,4-5,9H,3,6H2,(H,16,17)
InChIKey
PCMHAMVZYDCSMG-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.98163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98891 162.5
[M+Na]+ 332.97085 172.8
[M-H]- 308.97435 163.5
[M+NH4]+ 328.01545 180.1
[M+K]+ 348.94479 160.8
[M+H-H2O]+ 292.97889 160.2
[M+HCOO]- 354.97983 176.5
[M+CH3COO]- 368.99548 198.1
[M+Na-2H]- 330.95630 165.3
[M]+ 309.98108 176.9
[M]- 309.98218 176.9
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.