CID 360627

Nsc622932

Structural Information

Molecular Formula
C13H10O6S
SMILES
CC(C(=O)O)SC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C13H10O6S/c1-5(13(18)19)20-9-4-8(16)10-6(14)2-3-7(15)11(10)12(9)17/h2-5,14-15H,1H3,(H,18,19)
InChIKey
NKCCLIOPANGWKR-UHFFFAOYSA-N
Compound name
2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.0198 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02708 158.5
[M+Na]+ 317.00902 166.6
[M-H]- 293.01252 159.4
[M+NH4]+ 312.05362 173.4
[M+K]+ 332.98296 162.9
[M+H-H2O]+ 277.01706 153.4
[M+HCOO]- 339.01800 169.8
[M+CH3COO]- 353.03365 196.1
[M+Na-2H]- 314.99447 158.2
[M]+ 294.01925 161.3
[M]- 294.02035 161.3
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.