CID 390375

Nsc687717

Structural Information

Molecular Formula
C9H10F3IO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OI(CC(F)(F)F)O
InChI
InChI=1S/C9H10F3IO4S/c1-7-2-4-8(5-3-7)18(15,16)17-13(14)6-9(10,11)12/h2-5,14H,6H2,1H3
InChIKey
ZYHCFORBWQPSCI-UHFFFAOYSA-N
Compound name
[hydroxy(2,2,2-trifluoroethyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.92966 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.93694 168.6
[M+Na]+ 420.91888 169.5
[M-H]- 396.92238 160.3
[M+NH4]+ 415.96348 178.9
[M+K]+ 436.89282 172.2
[M+H-H2O]+ 380.92692 156.9
[M+HCOO]- 442.92786 175.3
[M+CH3COO]- 456.94351 200.1
[M+Na-2H]- 418.90433 158.9
[M]+ 397.92911 165.5
[M]- 397.93021 165.5
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

No patent data available for this compound.