CID 5279638

Chembl188398

Structural Information

Molecular Formula
C13H10O5S
SMILES
CC(C(=O)O)SC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C13H10O5S/c1-6(13(17)18)19-12-10(15)8-5-3-2-4-7(8)9(14)11(12)16/h2-6,15H,1H3,(H,17,18)
InChIKey
QMHIOUGINIPUBC-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.0249 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.03218 155.9
[M+Na]+ 301.01412 164.0
[M-H]- 277.01762 158.1
[M+NH4]+ 296.05872 172.1
[M+K]+ 316.98806 160.3
[M+H-H2O]+ 261.02216 150.6
[M+HCOO]- 323.02310 168.7
[M+CH3COO]- 337.03875 194.7
[M+Na-2H]- 298.99957 156.4
[M]+ 278.02435 158.7
[M]- 278.02545 158.7
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.