CID 12934324

12068-04-1

Structural Information

Molecular Formula

C₁₁H₁₀O₃S

SMILES

COS(=O)(=O)C1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C11H10O3S/c1-14-15(12,13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

InChIKey

QUFIXTQDTDCCLJ-UHFFFAOYSA-N

Compound name

methyl naphthalene-1-sulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1121
Patents: 222.03506 Da
Monoisotopic Mass: 2.5
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]+	223.042336	143.8
[M+Na]+	245.024278	153.6
[M-H]-	221.027784	149.0
[M+NH4]+	240.068883	163.9
[M+K]+	260.998218	150.5
[M+H-H2O]+	205.032320	138.3
[M+HCOO]-	267.033261	162.0
[M+CH3COO]-	281.048911	184.6
[M+Na-2H]-	243.009726	151.4
[M]+	222.03451142	148.4
[M]-	222.03560858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe