CID 88549

20461-70-5

Structural Information

Molecular Formula

C₁₃H₂₇NO₄S

SMILES

CCCCCCCCCC(=O)N(C)CCS(=O)(=O)O

InChI

InChI=1S/C13H27NO4S/c1-3-4-5-6-7-8-9-10-13(15)14(2)11-12-19(16,17)18/h3-12H2,1-2H3,(H,16,17,18)

InChIKey

MQEZQVIJMYTDBM-UHFFFAOYSA-N

Compound name

2-[decanoyl(methyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 421
Patents: 293.16608 Da
Monoisotopic Mass: 2.7
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]+	294.17336	170.8
[M+Na]+	316.15530	174.3
[M-H]-	292.15880	169.9
[M+NH4]+	311.19990	186.2
[M+K]+	332.12924	172.5
[M+H-H2O]+	276.16334	164.3
[M+HCOO]-	338.16428	185.7
[M+CH3COO]-	352.17993	203.5
[M+Na-2H]-	314.14075	170.1
[M]+	293.16553	177.6
[M]-	293.16663	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe