CID 116574

64346-09-4

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

C1CCC2=C(C1)C=CC=C2S(=O)(=O)O

InChI

InChI=1S/C10H12O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,11,12,13)

InChIKey

PIZCOZCKSFVGNE-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 212.05072 Da
Monoisotopic Mass: 2.0
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]+	213.05800	141.6
[M+Na]+	235.03994	149.3
[M-H]-	211.04344	144.7
[M+NH4]+	230.08454	161.2
[M+K]+	251.01388	145.9
[M+H-H2O]+	195.04798	136.7
[M+HCOO]-	257.04892	155.8
[M+CH3COO]-	271.06457	179.7
[M+Na-2H]-	233.02539	147.6
[M]+	212.05017	141.3
[M]-	212.05127	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe