CID 135465439

1,4-naphthalenedione, 2,5,8-trihydroxy-3-(1h-imidazol-2-ylthio)-

Structural Information

Molecular Formula
C13H8N2O5S
SMILES
C1=CC(=C2C(=C1O)C(=C(C(=O)C2=O)SC3=NC=CN3)O)O
InChI
InChI=1S/C13H8N2O5S/c16-5-1-2-6(17)8-7(5)9(18)11(20)12(10(8)19)21-13-14-3-4-15-13/h1-4,16-17,19H,(H,14,15)
InChIKey
JVPNMOMQZFLPPL-UHFFFAOYSA-N
Compound name
4,5,8-trihydroxy-3-(1H-imidazol-2-ylsulfanyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.01538 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02266 164.4
[M+Na]+ 327.00460 175.3
[M-H]- 303.00810 165.8
[M+NH4]+ 322.04920 177.9
[M+K]+ 342.97854 168.9
[M+H-H2O]+ 287.01264 158.7
[M+HCOO]- 349.01358 175.9
[M+CH3COO]- 363.02923 175.0
[M+Na-2H]- 324.99005 164.6
[M]+ 304.01483 165.9
[M]- 304.01593 165.9
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

No patent data available for this compound.