CID 171958

Diethanolamine isodecylbenzenesulfonate

Structural Information

Molecular Formula

C₁₆H₂₆O₃S

SMILES

CC(C)CCCCCCCC1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C16H26O3S/c1-14(2)10-6-4-3-5-7-11-15-12-8-9-13-16(15)20(17,18)19/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,17,18,19)

InChIKey

CKNPXKLNOLAXDF-UHFFFAOYSA-N

Compound name

2-(8-methylnonyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 298.16028 Da
Monoisotopic Mass: 5.5
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]+	299.167556	171.2
[M+Na]+	321.149498	176.4
[M-H]-	297.153004	172.7
[M+NH4]+	316.194103	186.3
[M+K]+	337.123438	172.1
[M+H-H2O]+	281.157540	164.7
[M+HCOO]-	343.158481	185.1
[M+CH3COO]-	357.174131	200.3
[M+Na-2H]-	319.134946	171.1
[M]+	298.15973142	176.0
[M]-	298.16082858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe