CID 57068466

C13-sas

Structural Information

Molecular Formula

C₁₃H₂₈O₃S

SMILES

CCCCCCCC(CCCCC)S(=O)(=O)O

InChI

InChI=1S/C13H28O3S/c1-3-5-7-8-10-12-13(17(14,15)16)11-9-6-4-2/h13H,3-12H2,1-2H3,(H,14,15,16)

InChIKey

KTVQXHPSFBSSTJ-UHFFFAOYSA-N

Compound name

tridecane-6-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 264.1759 Da
Monoisotopic Mass: 4.9
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]+	265.183176	165.2
[M+Na]+	287.165118	169.5
[M-H]-	263.168624	163.1
[M+NH4]+	282.209723	181.8
[M+K]+	303.139058	166.4
[M+H-H2O]+	247.173160	159.6
[M+HCOO]-	309.174101	178.3
[M+CH3COO]-	323.189751	194.8
[M+Na-2H]-	285.150566	164.5
[M]+	264.17535142	171.1
[M]-	264.17644858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe