CID 77194

3637-26-1

Structural Information

Molecular Formula
C11H22NO5S
SMILES
CC(=C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3/p+1
InChIKey
BCAIDFOKQCVACE-UHFFFAOYSA-O
Compound name
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3266
Patents

280.12186 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12914 158.5
[M+Na]+ 303.11108 163.3
[M-H]- 279.11458 158.6
[M+NH4]+ 298.15568 174.3
[M+K]+ 319.08502 156.6
[M+H-H2O]+ 263.11912 156.0
[M+HCOO]- 325.12006 172.7
[M+CH3COO]- 339.13571 191.3
[M+Na-2H]- 301.09653 163.2
[M]+ 280.12131 162.6
[M]- 280.12241 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe