CID 21721

Ethyl dibunate

Structural Information

Molecular Formula

C₂₀H₂₈O₃S

SMILES

CCOS(=O)(=O)C1=C2C=CC(=CC2=CC(=C1)C(C)(C)C)C(C)(C)C

InChI

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

InChIKey

ZAMACTJOCIFTPJ-UHFFFAOYSA-N

Compound name

ethyl 3,6-ditert-butylnaphthalene-1-sulfonate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 608
Patents: 348.1759 Da
Monoisotopic Mass: 6.2
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	183.3
[M+Na]+	371.165118	191.3
[M-H]-	347.168624	187.9
[M+NH4]+	366.209723	198.9
[M+K]+	387.139058	187.7
[M+H-H2O]+	331.173160	177.5
[M+HCOO]-	393.174101	195.2
[M+CH3COO]-	407.189751	213.5
[M+Na-2H]-	369.150566	187.6
[M]+	348.17535142	190.6
[M]-	348.17644858	190.6

Literature stripe

literature stripe

Patent stripe

patents stripe