CID 59709563

2,5-bis(trifluoromethyl)terephthalic acid

Structural Information

Molecular Formula
C10H4F6O4
SMILES
C1=C(C(=CC(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H4F6O4/c11-9(12,13)5-1-3(7(17)18)6(10(14,15)16)2-4(5)8(19)20/h1-2H,(H,17,18)(H,19,20)
InChIKey
YIAGLTIEICXRQF-UHFFFAOYSA-N
Compound name
2,5-bis(trifluoromethyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

302.00137 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00865 175.3
[M+Na]+ 324.99059 178.7
[M+NH4]+ 320.03519 175.5
[M+K]+ 340.96453 176.8
[M-H]- 300.99409 166.6
[M+Na-2H]- 322.97604 173.4
[M]+ 302.00082 172.7
[M]- 302.00192 172.7
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