CID 71526

Hexasonium iodide

Structural Information

Molecular Formula
C18H27O2S
SMILES
C[S+](C)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
InChI
InChI=1S/C18H27O2S/c1-21(2)14-13-20-18(19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3/q+1
InChIKey
NRZPIZQZOQMVFZ-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

73
Patents

307.1732 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18048 176.2
[M+Na]+ 330.16242 177.2
[M-H]- 306.16592 181.1
[M+NH4]+ 325.20702 190.3
[M+K]+ 346.13636 168.8
[M+H-H2O]+ 290.17046 171.1
[M+HCOO]- 352.17140 187.0
[M+CH3COO]- 366.18705 196.9
[M+Na-2H]- 328.14787 175.1
[M]+ 307.17265 173.4
[M]- 307.17375 173.4
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