CID 25457

Dodecylbenzenesulphonic acid

Structural Information

Molecular Formula

C₁₈H₃₀O₃S

SMILES

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

InChIKey

WBIQQQGBSDOWNP-UHFFFAOYSA-N

Compound name

2-dodecylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 598
References: 231398
Patents: 326.19156 Da
Monoisotopic Mass: 6.9
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]+	327.198836	180.0
[M+Na]+	349.180778	184.7
[M-H]-	325.184284	181.0
[M+NH4]+	344.225383	194.1
[M+K]+	365.154718	179.4
[M+H-H2O]+	309.188820	173.0
[M+HCOO]-	371.189761	194.3
[M+CH3COO]-	385.205411	205.4
[M+Na-2H]-	347.166226	180.1
[M]+	326.19101142	186.2
[M]-	326.19210858	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe