CID 18451533

2-iodo-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4F3IO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(=O)O)I
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
NRBYTEOMUOSDNU-UHFFFAOYSA-N
Compound name
2-iodo-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

315.9208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.928076 145.8
[M+Na]+ 338.910018 148.2
[M-H]- 314.913524 138.1
[M+NH4]+ 333.954623 159.3
[M+K]+ 354.883958 151.2
[M+H-H2O]+ 298.918060 134.9
[M+HCOO]- 360.919001 158.9
[M+CH3COO]- 374.934651 191.2
[M+Na-2H]- 336.895466 137.9
[M]+ 315.92025142 139.3
[M]- 315.92134858 139.3
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