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 153.0
[M+Na]+ 324.99059 162.9
[M-H]- 300.99409 147.2
[M+NH4]+ 320.03519 166.7
[M+K]+ 340.96453 159.5
[M+H-H2O]+ 284.99863 143.5
[M+HCOO]- 346.99957 163.8
[M+CH3COO]- 361.01522 197.5
[M+Na-2H]- 322.97604 153.7
[M]+ 302.00082 145.0
[M]- 302.00192 145.0
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