CID 155822897

3-(1,2,2-trifluorocyclopropyl)benzoic acid

Structural Information

Molecular Formula
C10H7F3O2
SMILES
C1C(C1(F)F)(C2=CC=CC(=C2)C(=O)O)F
InChI
InChI=1S/C10H7F3O2/c11-9(5-10(9,12)13)7-3-1-2-6(4-7)8(14)15/h1-4H,5H2,(H,14,15)
InChIKey
RXSRAGXCVOBCBQ-UHFFFAOYSA-N
Compound name
3-(1,2,2-trifluorocyclopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.03981 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.047086 135.0
[M+Na]+ 239.029028 146.6
[M-H]- 215.032534 138.6
[M+NH4]+ 234.073633 152.0
[M+K]+ 255.002968 144.1
[M+H-H2O]+ 199.037070 128.5
[M+HCOO]- 261.038011 154.1
[M+CH3COO]- 275.053661 187.2
[M+Na-2H]- 237.014476 141.0
[M]+ 216.03926142 134.6
[M]- 216.04035858 134.6
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.