CID 71526

Thiospasmin

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
4
Annotation Hits

9
References

75
Patents

307.1732 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.180476 176.2
[M+Na]+ 330.162418 177.2
[M-H]- 306.165924 181.1
[M+NH4]+ 325.207023 190.3
[M+K]+ 346.136358 168.8
[M+H-H2O]+ 290.170460 171.1
[M+HCOO]- 352.171401 187.0
[M+CH3COO]- 366.187051 196.9
[M+Na-2H]- 328.147866 175.1
[M]+ 307.17265142 173.4
[M]- 307.17374858 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