CID 53436743

93940-57-9

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

CC1(CC=CC2=CC=CC=C21)S(=O)(=O)O

InChI

InChI=1S/C11H12O3S/c1-11(15(12,13)14)8-4-6-9-5-2-3-7-10(9)11/h2-7H,8H2,1H3,(H,12,13,14)

InChIKey

RGZZLODVIVSCLJ-UHFFFAOYSA-N

Compound name

1-methyl-2H-naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 224.05072 Da
Monoisotopic Mass: 1.7
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]+	225.057996	145.4
[M+Na]+	247.039938	154.6
[M-H]-	223.043444	149.0
[M+NH4]+	242.084543	166.6
[M+K]+	263.013878	151.1
[M+H-H2O]+	207.047980	140.9
[M+HCOO]-	269.048921	160.6
[M+CH3COO]-	283.064571	181.9
[M+Na-2H]-	245.025386	153.2
[M]+	224.05017142	147.2
[M]-	224.05126858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe