CID 119022390

3,5-bis(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H4F6O4
SMILES
C1=C(C=C(C=C1OC(F)(F)F)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H4F6O4/c10-8(11,12)18-5-1-4(7(16)17)2-6(3-5)19-9(13,14)15/h1-3H,(H,16,17)
InChIKey
RUIHQOMMSGSTJA-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.00137 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.00865 151.0
[M+Na]+ 312.99059 160.9
[M-H]- 288.99409 146.3
[M+NH4]+ 308.03519 165.9
[M+K]+ 328.96453 158.5
[M+H-H2O]+ 272.99863 140.9
[M+HCOO]- 334.99957 164.5
[M+CH3COO]- 349.01522 195.6
[M+Na-2H]- 310.97604 154.4
[M]+ 290.00082 145.5
[M]- 290.00192 145.5
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.