CID 5279656

Chembl189010

Structural Information

Molecular Formula
C12H8O4S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)SCC(=O)O
InChI
InChI=1S/C12H8O4S/c13-9-5-10(17-6-11(14)15)12(16)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15)
InChIKey
JSXVNSXLESSQMA-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

248.01433 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02161 148.8
[M+Na]+ 271.00355 157.8
[M-H]- 247.00705 152.4
[M+NH4]+ 266.04815 167.1
[M+K]+ 286.97749 153.8
[M+H-H2O]+ 231.01159 143.3
[M+HCOO]- 293.01253 164.5
[M+CH3COO]- 307.02818 189.5
[M+Na-2H]- 268.98900 151.7
[M]+ 248.01378 151.9
[M]- 248.01488 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.