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]+ 261.04408 157.7
[M+Na]+ 283.02602 168.5
[M-H]- 259.02952 159.4
[M+NH4]+ 278.07062 172.0
[M+K]+ 298.99996 162.4
[M+H-H2O]+ 243.03406 150.0
[M+HCOO]- 305.03500 168.7
[M+CH3COO]- 319.05065 168.5
[M+Na-2H]- 281.01147 158.1
[M]+ 260.03625 156.2
[M]- 260.03735 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.