CID 3084220

15178-76-4

Structural Information

Molecular Formula

C₁₃H₃₀NO₃S

SMILES

CCCCCCCC[N+](C)(C)CCCS(=O)(=O)O

InChI

InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3/p+1

InChIKey

QZRAABPTWGFNIU-UHFFFAOYSA-O

Compound name

dimethyl-octyl-(3-sulfopropyl)azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1781
Patents: 280.19464 Da
Monoisotopic Mass: 2.9
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]+	281.20192	164.7
[M+Na]+	303.18386	169.0
[M-H]-	279.18736	164.4
[M+NH4]+	298.22846	181.1
[M+K]+	319.15780	161.0
[M+H-H2O]+	263.19190	161.8
[M+HCOO]-	325.19284	179.4
[M+CH3COO]-	339.20849	194.8
[M+Na-2H]-	301.16931	169.8
[M]+	280.19409	169.6
[M]-	280.19519	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe