CID 29249

18777-54-3

Structural Information

Molecular Formula

C₁₈H₃₀O₃S

SMILES

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

InChI

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

InChIKey

QJRVOJKLQNSNDB-UHFFFAOYSA-N

Compound name

4-dodecan-3-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 5306
Patents: 326.19156 Da
Monoisotopic Mass: 6.7
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	184.4
[M-H]-	325.184284	181.1
[M+NH4]+	344.225383	194.0
[M+K]+	365.154718	179.6
[M+H-H2O]+	309.188820	173.1
[M+HCOO]-	371.189761	193.2
[M+CH3COO]-	385.205411	206.2
[M+Na-2H]-	347.166226	179.0
[M]+	326.19101142	185.6
[M]-	326.19210858	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe