CID 174260

Dtxsid501002541

Structural Information

Molecular Formula

C₁₂H₁₂O₃S

SMILES

CC1=CC2=C(C=C1C)C(=CC=C2)S(=O)(=O)O

InChI

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

InChIKey

SIMLOJYCNCJIPF-UHFFFAOYSA-N

Compound name

6,7-dimethylnaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	237.057996	147.4
[M+Na]+	259.039938	158.0
[M-H]-	235.043444	151.7
[M+NH4]+	254.084543	166.8
[M+K]+	275.013878	153.8
[M+H-H2O]+	219.047980	142.4
[M+HCOO]-	281.048921	163.6
[M+CH3COO]-	295.064571	187.5
[M+Na-2H]-	257.025386	152.9
[M]+	236.05017142	151.3
[M]-	236.05126858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe