CID 15900

1886-81-3

Structural Information

Molecular Formula

C₁₈H₃₀O₃S

SMILES

CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3

InChIKey

YRIUSKIDOIARQF-UHFFFAOYSA-N

Compound name

dodecyl benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 118
References: 71614
Patents: 326.19156 Da
Monoisotopic Mass: 6.8
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]+	327.19884	180.6
[M+Na]+	349.18078	185.0
[M-H]-	325.18428	182.7
[M+NH4]+	344.22538	195.2
[M+K]+	365.15472	180.5
[M+H-H2O]+	309.18882	173.1
[M+HCOO]-	371.18976	196.5
[M+CH3COO]-	385.20541	206.9
[M+Na-2H]-	347.16623	181.7
[M]+	326.19101	188.3
[M]-	326.19211	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe