CID 89908085

Schembl30760221

Structural Information

Molecular Formula
C12H25N2O4S
SMILES
CC(=C)C(=O)NCCCC[N+](C)(C)CCS(=O)(=O)O
InChI
InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-6-8-14(3,4)9-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)/p+1
InChIKey
UIAFVUMFKUZIET-UHFFFAOYSA-O
Compound name
dimethyl-[4-(2-methylprop-2-enoylamino)butyl]-(2-sulfoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

293.1535 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.160776 162.9
[M+Na]+ 316.142718 166.4
[M-H]- 292.146224 162.6
[M+NH4]+ 311.187323 177.8
[M+K]+ 332.116658 158.9
[M+H-H2O]+ 276.150760 159.8
[M+HCOO]- 338.151701 177.3
[M+CH3COO]- 352.167351 197.2
[M+Na-2H]- 314.128166 167.4
[M]+ 293.15295142 165.0
[M]- 293.15404858 165.0
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.