CID 62585387

3-methyl-2-[3-(trifluoromethyl)phenyl]butanoic acid

Structural Information

Molecular Formula
C12H13F3O2
SMILES
CC(C)C(C1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H13F3O2/c1-7(2)10(11(16)17)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,1-2H3,(H,16,17)
InChIKey
URIHGOBUQRXIHX-UHFFFAOYSA-N
Compound name
3-methyl-2-[3-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

246.08676 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09404 150.6
[M+Na]+ 269.07598 157.4
[M-H]- 245.07948 148.9
[M+NH4]+ 264.12058 167.1
[M+K]+ 285.04992 154.9
[M+H-H2O]+ 229.08402 142.7
[M+HCOO]- 291.08496 165.5
[M+CH3COO]- 305.10061 192.6
[M+Na-2H]- 267.06143 151.3
[M]+ 246.08621 146.2
[M]- 246.08731 146.2
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

patents stripe