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]+ 233.07840 146.1
[M+Na]+ 255.06034 154.8
[M-H]- 231.06384 144.9
[M+NH4]+ 250.10494 163.7
[M+K]+ 271.03428 151.5
[M+H-H2O]+ 215.06838 138.4
[M+HCOO]- 277.06932 163.4
[M+CH3COO]- 291.08497 189.0
[M+Na-2H]- 253.04579 149.1
[M]+ 232.07057 143.0
[M]- 232.07167 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.