CID 6421051

Sulfurous acid, dodecyl pentyl ester

Structural Information

Molecular Formula

C₁₇H₃₆O₃S

SMILES

CCCCCCCCCCCCOS(=O)OCCCCC

InChI

InChI=1S/C17H36O3S/c1-3-5-7-8-9-10-11-12-13-15-17-20-21(18)19-16-14-6-4-2/h3-17H2,1-2H3

InChIKey

IGJMFVAPVPONIA-UHFFFAOYSA-N

Compound name

dodecyl pentyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 320.23853 Da
Monoisotopic Mass: 7.6
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]+	321.245806	182.6
[M+Na]+	343.227748	184.9
[M-H]-	319.231254	180.8
[M+NH4]+	338.272353	197.5
[M+K]+	359.201688	181.9
[M+H-H2O]+	303.235790	175.3
[M+HCOO]-	365.236731	197.2
[M+CH3COO]-	379.252381	209.7
[M+Na-2H]-	341.213196	179.5
[M]+	320.23798142	193.0
[M]-	320.23907858	193.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe