CID 71524

Oxysonium iodide

Structural Information

Molecular Formula
C18H27O3S
SMILES
C[S+](C)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C18H27O3S/c1-22(2)14-13-21-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16,20H,4,7-8,11-14H2,1-2H3/q+1
InChIKey
PMFZALLSVLZXMR-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

323.1681 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17538 178.7
[M+Na]+ 346.15732 179.7
[M-H]- 322.16082 182.3
[M+NH4]+ 341.20192 191.5
[M+K]+ 362.13126 170.9
[M+H-H2O]+ 306.16536 174.1
[M+HCOO]- 368.16630 187.8
[M+CH3COO]- 382.18195 195.8
[M+Na-2H]- 344.14277 179.8
[M]+ 323.16755 175.6
[M]- 323.16865 175.6
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