CID 76394

Einecs 221-154-7

Structural Information

Molecular Formula
C19H10F6O8
SMILES
C1=CC(=C(C=C1C(C2=CC(=C(C=C2)C(=O)O)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)O)C(=O)O
InChI
InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
APXJLYIVOFARRM-UHFFFAOYSA-N
Compound name
4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

12494
Patents

480.02798 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.03526 191.9
[M+Na]+ 503.01720 198.2
[M-H]- 479.02070 186.3
[M+NH4]+ 498.06180 196.0
[M+K]+ 518.99114 195.6
[M+H-H2O]+ 463.02524 181.2
[M+HCOO]- 525.02618 195.8
[M+CH3COO]- 539.04183 226.8
[M+Na-2H]- 501.00265 190.0
[M]+ 480.02743 184.3
[M]- 480.02853 184.3
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