CID 172064

63681-55-0

Structural Information

Molecular Formula

C₁₈H₂₄O₃S

SMILES

CCCCC1=CC2=CC=CC=C2C(=C1CCCC)S(=O)(=O)O

InChI

InChI=1S/C18H24O3S/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21)

InChIKey

QZEDXQFZACVDJE-UHFFFAOYSA-N

Compound name

2,3-dibutylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 19351
Patents: 320.14462 Da
Monoisotopic Mass: 5.7
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]+	321.15190	174.6
[M+Na]+	343.13384	182.4
[M-H]-	319.13734	177.6
[M+NH4]+	338.17844	190.4
[M+K]+	359.10778	176.9
[M+H-H2O]+	303.14188	168.3
[M+HCOO]-	365.14282	188.7
[M+CH3COO]-	379.15847	205.4
[M+Na-2H]-	341.11929	177.0
[M]+	320.14407	180.5
[M]-	320.14517	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe