CID 3025559

2-hydroxy-4-(2-hydroxyethyl)-2-(p-(isobutylsulfonyl)phenyl)-4-methylmorpholinium iodide

Structural Information

Molecular Formula
C17H28NO5S
SMILES
CC(C)CS(=O)(=O)C1=CC=C(C=C1)C2(C[N+](CCO2)(C)CCO)O
InChI
InChI=1S/C17H28NO5S/c1-14(2)12-24(21,22)16-6-4-15(5-7-16)17(20)13-18(3,8-10-19)9-11-23-17/h4-7,14,19-20H,8-13H2,1-3H3/q+1
InChIKey
SFJSXWSZLJMWSG-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylpropylsulfonyl)phenyl]morpholin-4-ium-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.16882 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17610 177.6
[M+Na]+ 381.15804 182.2
[M-H]- 357.16154 180.3
[M+NH4]+ 376.20264 190.4
[M+K]+ 397.13198 174.5
[M+H-H2O]+ 341.16608 174.6
[M+HCOO]- 403.16702 184.9
[M+CH3COO]- 417.18267 197.9
[M+Na-2H]- 379.14349 183.7
[M]+ 358.16827 177.6
[M]- 358.16937 177.6
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

No patent data available for this compound.