CID 121017

1120-00-9

Structural Information

Molecular Formula

C₁₅H₃₃NO₃S

SMILES

CCCCCCCCCCCCNCCCS(=O)(=O)O

InChI

InChI=1S/C15H33NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)

InChIKey

ONDJNAKJCWJYSX-UHFFFAOYSA-N

Compound name

3-(dodecylamino)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2452
Patents: 307.2181 Da
Monoisotopic Mass: 2.3
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]+	308.225376	176.7
[M+Na]+	330.207318	179.3
[M-H]-	306.210824	173.8
[M+NH4]+	325.251923	191.1
[M+K]+	346.181258	175.1
[M+H-H2O]+	290.215360	170.0
[M+HCOO]-	352.216301	191.1
[M+CH3COO]-	366.231951	204.9
[M+Na-2H]-	328.192766	176.6
[M]+	307.21755142	183.0
[M]-	307.21864858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe