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

literature stripe

Patent stripe

patents stripe