CID 3001342

1-phenyl-2-mercapto-4,7-dihydroxy-1,3,5,6-tetraazaindene

Structural Information

Molecular Formula
C11H8N4O2S
SMILES
C1=CC=C(C=C1)N2C3C(C(=O)N=NC3=O)NC2=S
InChI
InChI=1S/C11H8N4O2S/c16-9-7-8(10(17)14-13-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,18)
InChIKey
GZBQQOFNTKQJSG-UHFFFAOYSA-N
Compound name
3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0368 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.044076 157.7
[M+Na]+ 283.026018 168.5
[M-H]- 259.029524 159.4
[M+NH4]+ 278.070623 172.0
[M+K]+ 298.999958 162.4
[M+H-H2O]+ 243.034060 150.0
[M+HCOO]- 305.035001 168.7
[M+CH3COO]- 319.050651 168.5
[M+Na-2H]- 281.011466 158.1
[M]+ 260.03625142 156.2
[M]- 260.03734858 156.2
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.