CID 633763

2,2-bis(4-carboxyphenyl)hexafluoropropane

Structural Information

Molecular Formula
C17H10F6O4
SMILES
C1=CC(=CC=C1C(=O)O)C(C2=CC=C(C=C2)C(=O)O)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)
InChIKey
PHQYMDAUTAXXFZ-UHFFFAOYSA-N
Compound name
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2719
Patents

392.04834 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05562 179.7
[M+Na]+ 415.03756 187.2
[M-H]- 391.04106 176.3
[M+NH4]+ 410.08216 189.0
[M+K]+ 431.01150 182.4
[M+H-H2O]+ 375.04560 168.3
[M+HCOO]- 437.04654 187.9
[M+CH3COO]- 451.06219 213.3
[M+Na-2H]- 413.02301 181.2
[M]+ 392.04779 171.0
[M]- 392.04889 171.0
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