CID 5279640

2-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C12H8O6S
SMILES
C1=CC(=C2C(=C1O)C(=O)C=C(C2=O)SCC(=O)O)O
InChI
InChI=1S/C12H8O6S/c13-5-1-2-6(14)11-10(5)7(15)3-8(12(11)18)19-4-9(16)17/h1-3,13-14H,4H2,(H,16,17)
InChIKey
YIMUTBFBVNEJMK-UHFFFAOYSA-N
Compound name
2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.00415 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.01143 154.4
[M+Na]+ 302.99337 163.4
[M-H]- 278.99687 155.5
[M+NH4]+ 298.03797 170.0
[M+K]+ 318.96731 159.2
[M+H-H2O]+ 263.00141 149.3
[M+HCOO]- 325.00235 167.1
[M+CH3COO]- 339.01800 192.2
[M+Na-2H]- 300.97882 155.6
[M]+ 280.00360 157.5
[M]- 280.00470 157.5
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

No patent data available for this compound.