CID 24850981

1-trifluoromethyl-1,2-benziodoxol-3(1h)-one

Structural Information

Molecular Formula
C8H4F3IO2
SMILES
C1=CC=C2C(=C1)C(=O)OI2C(F)(F)F
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H
InChIKey
XHEOXSQMBWJOKP-UHFFFAOYSA-N
Compound name
1-(trifluoromethyl)-1lambda3,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

268
Patents

315.9208 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.928076 140.1
[M+Na]+ 338.910018 143.8
[M-H]- 314.913524 135.1
[M+NH4]+ 333.954623 155.9
[M+K]+ 354.883958 147.6
[M+H-H2O]+ 298.918060 129.9
[M+HCOO]- 360.919001 154.2
[M+CH3COO]- 374.934651 190.8
[M+Na-2H]- 336.895466 135.1
[M]+ 315.92025142 135.1
[M]- 315.92134858 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe