CID 22178952

6613-65-6

Structural Information

Molecular Formula
C12H24NO5S
SMILES
CC(=C)C(=O)OCC[N+](C)(C)CCCCS(=O)(=O)O
InChI
InChI=1S/C12H23NO5S/c1-11(2)12(14)18-9-8-13(3,4)7-5-6-10-19(15,16)17/h1,5-10H2,2-4H3/p+1
InChIKey
GPVILMAFGAKQPP-UHFFFAOYSA-O
Compound name
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

294.1375 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14478 163.1
[M+Na]+ 317.12672 167.4
[M-H]- 293.13022 162.9
[M+NH4]+ 312.17132 178.3
[M+K]+ 333.10066 160.5
[M+H-H2O]+ 277.13476 160.4
[M+HCOO]- 339.13570 176.9
[M+CH3COO]- 353.15135 194.3
[M+Na-2H]- 315.11217 167.3
[M]+ 294.13695 167.5
[M]- 294.13805 167.5
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

patents stripe