CID 109128

Naphthalenesulfonic acid, dipentyl-

Structural Information

Molecular Formula

C₂₀H₂₈O₃S

SMILES

CC(C)CCC1=C2C(=CC=C(C2=CC=C1)S(=O)(=O)O)CCC(C)C

InChI

InChI=1S/C20H28O3S/c1-14(2)8-10-16-6-5-7-18-19(24(21,22)23)13-12-17(20(16)18)11-9-15(3)4/h5-7,12-15H,8-11H2,1-4H3,(H,21,22,23)

InChIKey

DFAQYSMANFEAHX-UHFFFAOYSA-N

Compound name

4,5-bis(3-methylbutyl)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	182.5
[M+Na]+	371.165118	188.6
[M-H]-	347.168624	185.1
[M+NH4]+	366.209723	196.9
[M+K]+	387.139058	183.9
[M+H-H2O]+	331.173160	176.1
[M+HCOO]-	393.174101	193.8
[M+CH3COO]-	407.189751	213.1
[M+Na-2H]-	369.150566	181.9
[M]+	348.17535142	187.9
[M]-	348.17644858	187.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe