CID 19922

1-methyl 2-sulphododecanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₅S

SMILES

CCCCCCCCCCC(C(=O)OC)S(=O)(=O)O

InChI

InChI=1S/C13H26O5S/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17/h12H,3-11H2,1-2H3,(H,15,16,17)

InChIKey

SUGCWLAORFBCKS-UHFFFAOYSA-N

Compound name

1-methoxy-1-oxododecane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 281
Patents: 294.1501 Da
Monoisotopic Mass: 4.1
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]+	295.15738	170.9
[M+Na]+	317.13932	176.4
[M+NH4]+	312.18392	174.8
[M+K]+	333.11326	171.4
[M-H]-	293.14282	166.3
[M+Na-2H]-	315.12477	169.3
[M]+	294.14955	170.4
[M]-	294.15065	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe