CID 79998

1-pentadecanesulfonic acid

Structural Information

Molecular Formula

C₁₅H₃₂O₃S

SMILES

CCCCCCCCCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C15H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18/h2-15H2,1H3,(H,16,17,18)

InChIKey

TWBKZBJAVASNII-UHFFFAOYSA-N

Compound name

pentadecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2329
Patents: 292.2072 Da
Monoisotopic Mass: 6.3
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]+	293.21448	173.7
[M+Na]+	315.19642	177.4
[M-H]-	291.19992	171.1
[M+NH4]+	310.24102	189.2
[M+K]+	331.17036	173.3
[M+H-H2O]+	275.20446	167.6
[M+HCOO]-	337.20540	187.2
[M+CH3COO]-	351.22105	200.0
[M+Na-2H]-	313.18187	173.1
[M]+	292.20665	180.9
[M]-	292.20775	180.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe