CID 162396628

Dtxsid201033567

Structural Information

Molecular Formula
C13H6F12O4
SMILES
C1=CC(=C(C=C1OC(C(C(F)(F)F)F)(F)F)OC(C(C(F)(F)F)F)(F)F)C(=O)O
InChI
InChI=1S/C13H6F12O4/c14-8(10(16,17)18)12(22,23)28-4-1-2-5(7(26)27)6(3-4)29-13(24,25)9(15)11(19,20)21/h1-3,8-9H,(H,26,27)
InChIKey
ZIHRLPWPVLLQDV-UHFFFAOYSA-N
Compound name
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.00745 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01473 184.5
[M+Na]+ 476.99667 193.2
[M-H]- 453.00017 172.8
[M+NH4]+ 472.04127 192.0
[M+K]+ 492.97061 189.9
[M+H-H2O]+ 437.00471 170.0
[M+HCOO]- 499.00565 185.4
[M+CH3COO]- 513.02130 227.0
[M+Na-2H]- 474.98212 182.7
[M]+ 454.00690 169.5
[M]- 454.00800 169.5
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.