CID 26560

14200-08-9

Structural Information

Molecular Formula
C21H28NO2S
SMILES
C[N+](C)(C)CCCOC(=O)CC1=CC=CC=C1SCC2=CC=CC=C2
InChI
InChI=1S/C21H28NO2S/c1-22(2,3)14-9-15-24-21(23)16-19-12-7-8-13-20(19)25-17-18-10-5-4-6-11-18/h4-8,10-13H,9,14-17H2,1-3H3/q+1
InChIKey
UJJDCNDKLHJXIK-UHFFFAOYSA-N
Compound name
3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.18408 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19136 187.4
[M+Na]+ 381.17330 191.5
[M-H]- 357.17680 194.6
[M+NH4]+ 376.21790 200.7
[M+K]+ 397.14724 181.5
[M+H-H2O]+ 341.18134 181.2
[M+HCOO]- 403.18228 204.2
[M+CH3COO]- 417.19793 212.0
[M+Na-2H]- 379.15875 191.1
[M]+ 358.18353 191.5
[M]- 358.18463 191.5
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

No patent data available for this compound.