CID 62738503

2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C12H13F3O2
SMILES
CC(C)(CC1=CC=C(C=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
HYFCGUVKJAVDBU-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

246.08676 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09404 150.6
[M+Na]+ 269.07598 158.3
[M-H]- 245.07948 149.2
[M+NH4]+ 264.12058 167.4
[M+K]+ 285.04992 155.4
[M+H-H2O]+ 229.08402 143.2
[M+HCOO]- 291.08496 166.0
[M+CH3COO]- 305.10061 191.3
[M+Na-2H]- 267.06143 154.7
[M]+ 246.08621 147.0
[M]- 246.08731 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe