CID 6453795

1,2-benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, ar,ar'-dimethyl ester

Structural Information

Molecular Formula
C21H14F6O8
SMILES
COC(=O)C1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C(=O)O)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C21H14F6O8/c1-34-17(32)12-6-4-10(8-14(12)18(33)35-2)19(20(22,23)24,21(25,26)27)9-3-5-11(15(28)29)13(7-9)16(30)31/h3-8H,1-2H3,(H,28,29)(H,30,31)
InChIKey
PMIUYQMWPLAFAK-UHFFFAOYSA-N
Compound name
4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

508.0593 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.06658 201.3
[M+Na]+ 531.04852 207.9
[M-H]- 507.05202 198.2
[M+NH4]+ 526.09312 205.9
[M+K]+ 547.02246 206.3
[M+H-H2O]+ 491.05656 189.8
[M+HCOO]- 553.05750 207.5
[M+CH3COO]- 567.07315 235.1
[M+Na-2H]- 529.03397 199.4
[M]+ 508.05875 197.9
[M]- 508.05985 197.9
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

patents stripe