CID 2773751

3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3ClF4O2
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Cl)C(F)(F)F
InChI
InChI=1S/C8H3ClF4O2/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H,14,15)
InChIKey
UINXNXRHKMRASA-UHFFFAOYSA-N
Compound name
3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

241.97577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.983046 137.9
[M+Na]+ 264.964988 149.5
[M-H]- 240.968494 136.1
[M+NH4]+ 260.009593 156.2
[M+K]+ 280.938928 144.7
[M+H-H2O]+ 224.973030 130.9
[M+HCOO]- 286.973971 150.7
[M+CH3COO]- 300.989621 187.8
[M+Na-2H]- 262.950436 141.0
[M]+ 241.97522142 135.0
[M]- 241.97631858 135.0
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