CID 59318424

3-iodo-4-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

315.9208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.92808 145.8
[M+Na]+ 338.91002 148.2
[M-H]- 314.91352 138.1
[M+NH4]+ 333.95462 159.3
[M+K]+ 354.88396 151.2
[M+H-H2O]+ 298.91806 134.9
[M+HCOO]- 360.91900 158.9
[M+CH3COO]- 374.93465 191.2
[M+Na-2H]- 336.89547 137.9
[M]+ 315.92025 139.3
[M]- 315.92135 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