CID 3015535

Sodium 2,3-dimethyl-1-naphthalenesulfonate

Structural Information

Molecular Formula

C₁₂H₁₂O₃S

SMILES

CC1=CC2=CC=CC=C2C(=C1C)S(=O)(=O)O

InChI

InChI=1S/C12H12O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)

InChIKey

SDRWSOSZWGTKEF-UHFFFAOYSA-N

Compound name

2,3-dimethylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1051
Patents: 236.05072 Da
Monoisotopic Mass: 2.6
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]+	237.05800	149.4
[M+Na]+	259.03994	163.1
[M+NH4]+	254.08454	158.0
[M+K]+	275.01388	155.2
[M-H]-	235.04344	151.2
[M+Na-2H]-	257.02539	155.4
[M]+	236.05017	152.5
[M]-	236.05127	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe