CID 2737590

179946-32-8

Structural Information

Molecular Formula
C9H6F4O2
SMILES
C1=CC(=C(C(=C1)F)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C9H6F4O2/c10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
ZVXIGDPHHXXMMF-UHFFFAOYSA-N
Compound name
2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

222.0304 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03768 139.5
[M+Na]+ 245.01962 149.0
[M-H]- 221.02312 137.2
[M+NH4]+ 240.06422 157.4
[M+K]+ 260.99356 145.8
[M+H-H2O]+ 205.02766 131.2
[M+HCOO]- 267.02860 156.3
[M+CH3COO]- 281.04425 185.8
[M+Na-2H]- 243.00507 143.0
[M]+ 222.02985 134.4
[M]- 222.03095 134.4
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