CID 84724932

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

Structural Information

Molecular Formula
C9H6F4O2
SMILES
C1=CC(=CC(=C1)C(C(F)F)(F)F)C(=O)O
InChI
InChI=1S/C9H6F4O2/c10-8(11)9(12,13)6-3-1-2-5(4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey
DRYZVFQKUADFDD-UHFFFAOYSA-N
Compound name
3-(1,1,2,2-tetrafluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0304 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.037676 139.6
[M+Na]+ 245.019618 147.9
[M-H]- 221.023124 137.0
[M+NH4]+ 240.064223 157.0
[M+K]+ 260.993558 145.1
[M+H-H2O]+ 205.027660 131.1
[M+HCOO]- 267.028601 155.4
[M+CH3COO]- 281.044251 186.2
[M+Na-2H]- 243.005066 142.5
[M]+ 222.02985142 133.6
[M]- 222.03094858 133.6
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.