CID 5279637

Chembl365781

Structural Information

Molecular Formula
C13H10O4S
SMILES
CC(C(=O)O)SC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H10O4S/c1-7(13(16)17)18-11-6-10(14)8-4-2-3-5-9(8)12(11)15/h2-7H,1H3,(H,16,17)
InChIKey
OUFIZXDVAUZHEC-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

262.02997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03725 153.2
[M+Na]+ 285.01919 161.3
[M-H]- 261.02269 156.6
[M+NH4]+ 280.06379 170.7
[M+K]+ 300.99313 157.7
[M+H-H2O]+ 245.02723 147.6
[M+HCOO]- 307.02817 167.4
[M+CH3COO]- 321.04382 193.4
[M+Na-2H]- 283.00464 154.5
[M]+ 262.02942 156.0
[M]- 262.03052 156.0
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.