CID 161112

15163-36-7

Structural Information

Molecular Formula

C₁₅H₃₄NO₃S

SMILES

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

InChI

InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3/p+1

InChIKey

WKALLSVICJPZTM-UHFFFAOYSA-O

Compound name

decyl-dimethyl-(3-sulfopropyl)azanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 2734
Patents: 308.22595 Da
Monoisotopic Mass: 4.0
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]+	309.23323	173.6
[M+Na]+	331.21517	177.1
[M-H]-	307.21867	172.9
[M+NH4]+	326.25977	188.8
[M+K]+	347.18911	168.6
[M+H-H2O]+	291.22321	170.3
[M+HCOO]-	353.22415	187.7
[M+CH3COO]-	367.23980	200.8
[M+Na-2H]-	329.20062	177.8
[M]+	308.22540	179.2
[M]-	308.22650	179.2

Literature stripe

literature stripe

Patent stripe

patents stripe