CID 2737593

4-fluoro-3-(trifluoromethyl)phenylacetic acid

Structural Information

Molecular Formula
C9H6F4O2
SMILES
C1=CC(=C(C=C1CC(=O)O)C(F)(F)F)F
InChI
InChI=1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
MGQPQAYFSXCYPW-UHFFFAOYSA-N
Compound name
2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

222.0304 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.037676 139.5
[M+Na]+ 245.019618 149.0
[M-H]- 221.023124 137.2
[M+NH4]+ 240.064223 157.4
[M+K]+ 260.993558 145.8
[M+H-H2O]+ 205.027660 131.2
[M+HCOO]- 267.028601 156.3
[M+CH3COO]- 281.044251 185.8
[M+Na-2H]- 243.005066 143.0
[M]+ 222.02985142 134.4
[M]- 222.03094858 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

No literature data available for this compound.

Patent stripe

patents stripe