CID 110626

5802-89-1

Structural Information

Molecular Formula

C₁₃H₂₈O₃S

SMILES

CCCCCCCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C13H28O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h2-13H2,1H3,(H,14,15,16)

InChIKey

GTSMGKYOGFOSAR-UHFFFAOYSA-N

Compound name

tridecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1190
Patents: 264.1759 Da
Monoisotopic Mass: 5.2
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]+	265.18318	165.1
[M+Na]+	287.16512	169.6
[M-H]-	263.16862	162.8
[M+NH4]+	282.20972	181.7
[M+K]+	303.13906	166.0
[M+H-H2O]+	247.17316	159.3
[M+HCOO]-	309.17410	179.2
[M+CH3COO]-	323.18975	194.0
[M+Na-2H]-	285.15057	165.4
[M]+	264.17535	171.5
[M]-	264.17645	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe