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: 3194
Patents: 280.12186 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.12914	161.3
[M+Na]+	303.11108	168.5
[M+NH4]+	298.15568	166.3
[M+K]+	319.08502	165.6
[M-H]-	279.11458	158.7
[M+Na-2H]-	301.09653	161.9
[M]+	280.12131	162.0
[M]-	280.12241	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe