CID 3085505

71550-47-5

Structural Information

Molecular Formula
C23H18F6O8
SMILES
CCOC(=O)C1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C(=O)OCC)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C23H18F6O8/c1-3-36-19(34)13-7-5-11(9-15(13)17(30)31)21(22(24,25)26,23(27,28)29)12-6-8-14(20(35)37-4-2)16(10-12)18(32)33/h5-10H,3-4H2,1-2H3,(H,30,31)(H,32,33)
InChIKey
NTPCDVSNKHWARH-UHFFFAOYSA-N
Compound name
5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.0906 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.09788 214.8
[M+Na]+ 559.07982 216.2
[M+NH4]+ 554.12442 212.0
[M+K]+ 575.05376 215.6
[M-H]- 535.08332 205.4
[M+Na-2H]- 557.06527 211.7
[M]+ 536.09005 211.6
[M]- 536.09115 211.6
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.