CID 19922

64131-25-5

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

3
Annotation Hits: 0
References: 297
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	170.0
[M+Na]+	317.13932	173.9
[M-H]-	293.14282	167.8
[M+NH4]+	312.18392	185.0
[M+K]+	333.11326	171.8
[M+H-H2O]+	277.14736	164.2
[M+HCOO]-	339.14830	182.7
[M+CH3COO]-	353.16395	198.0
[M+Na-2H]-	315.12477	168.7
[M]+	294.14955	177.3
[M]-	294.15065	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe