PubChemLite - 4-dodecylbenzenesulfonic acid (C18H30O3S)

Structural Information

Molecular Formula

C₁₈H₃₀O₃S

SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)

InChIKey

KWXICGTUELOLSQ-UHFFFAOYSA-N

Compound name

4-dodecylbenzenesulfonic acid

Related CIDs

2D Structure

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	180.0
[M+Na]+	349.18078	184.7
[M-H]-	325.18428	181.0
[M+NH4]+	344.22538	194.1
[M+K]+	365.15472	179.4
[M+H-H2O]+	309.18882	173.0
[M+HCOO]-	371.18976	194.3
[M+CH3COO]-	385.20541	205.4
[M+Na-2H]-	347.16623	180.1
[M]+	326.19101	186.2
[M]-	326.19211	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19884

180.0

[M+Na]+

349.18078

184.7

[M-H]-

325.18428

181.0

[M+NH4]+

344.22538

194.1

[M+K]+

365.15472

179.4

[M+H-H2O]+

309.18882

173.0

[M+HCOO]-

371.18976

194.3

[M+CH3COO]-

385.20541

205.4

[M+Na-2H]-

347.16623

180.1

[M]+

326.19101

186.2

[M]-

326.19211

186.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-dodecylbenzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe