CID 46737514

1017777-98-8

Structural Information

Molecular Formula
C11H11F3O2
SMILES
CC1=C(C=CC=C1C(F)(F)F)CCC(=O)O
InChI
InChI=1S/C11H11F3O2/c1-7-8(5-6-10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKey
MHVYTEBUXSYYCO-UHFFFAOYSA-N
Compound name
3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07112 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.078396 146.1
[M+Na]+ 255.060338 154.8
[M-H]- 231.063844 144.9
[M+NH4]+ 250.104943 163.7
[M+K]+ 271.034278 151.5
[M+H-H2O]+ 215.068380 138.4
[M+HCOO]- 277.069321 163.4
[M+CH3COO]- 291.084971 189.0
[M+Na-2H]- 253.045786 149.1
[M]+ 232.07057142 143.0
[M]- 232.07166858 143.0
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.