CID 23233291

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid

Structural Information

Molecular Formula
C10H5F7O2
SMILES
C1=CC(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-2-5(4-6)7(18)19/h1-4H,(H,18,19)
InChIKey
NYZRLIGFNVBZPE-UHFFFAOYSA-N
Compound name
3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0178 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02508 176.9
[M+Na]+ 313.00702 179.8
[M+NH4]+ 308.05162 177.4
[M+K]+ 328.98096 177.0
[M-H]- 289.01052 168.8
[M+Na-2H]- 310.99247 175.7
[M]+ 290.01725 174.6
[M]- 290.01835 174.6
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.