CID 18672

Tergitol 7

Structural Information

Molecular Formula

C₁₇H₃₆O₃S

SMILES

CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O

InChI

InChI=1S/C17H36O3S/c1-5-9-10-16(8-4)12-14-17(21(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)

InChIKey

SDFPNRFKKFSQKE-UHFFFAOYSA-N

Compound name

3,9-diethyltridecane-6-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 21
Patents: 320.23853 Da
Monoisotopic Mass: 6.5
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	182.4
[M+Na]+	343.227748	184.4
[M-H]-	319.231254	179.6
[M+NH4]+	338.272353	196.5
[M+K]+	359.201688	181.4
[M+H-H2O]+	303.235790	176.4
[M+HCOO]-	365.236731	192.2
[M+CH3COO]-	379.252381	208.3
[M+Na-2H]-	341.213196	177.7
[M]+	320.23798142	188.5
[M]-	320.23907858	188.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe