CID 173828

Schembl2529099

Structural Information

Molecular Formula

C₂₀H₂₈O₃S

SMILES

CCCCCC1=CC2=CC=CC=C2C(=C1CCCCC)S(=O)(=O)O

InChI

InChI=1S/C20H28O3S/c1-3-5-7-11-16-15-17-12-9-10-14-19(17)20(24(21,22)23)18(16)13-8-6-4-2/h9-10,12,14-15H,3-8,11,13H2,1-2H3,(H,21,22,23)

InChIKey

ZHCSPYKWNQONPB-UHFFFAOYSA-N

Compound name

2,3-dipentylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 519
Patents: 348.1759 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]+	349.183176	183.5
[M+Na]+	371.165118	190.4
[M-H]-	347.168624	186.1
[M+NH4]+	366.209723	198.1
[M+K]+	387.139058	184.4
[M+H-H2O]+	331.173160	176.8
[M+HCOO]-	393.174101	196.9
[M+CH3COO]-	407.189751	211.4
[M+Na-2H]-	369.150566	184.9
[M]+	348.17535142	190.0
[M]-	348.17644858	190.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe