CID 383974

Nsc672977

Structural Information

Molecular Formula
C15H11N3O2S
SMILES
COC1=CC2=C3C(=C1)SC(C(=O)N3N=N2)C4=CC=CC=C4
InChI
InChI=1S/C15H11N3O2S/c1-20-10-7-11-13-12(8-10)21-14(9-5-3-2-4-6-9)15(19)18(13)17-16-11/h2-8,14H,1H3
InChIKey
OVHJNTOXXQOVCZ-UHFFFAOYSA-N
Compound name
6-methoxy-10-phenyl-9-thia-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0572 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06448 165.3
[M+Na]+ 320.04642 177.5
[M-H]- 296.04992 170.4
[M+NH4]+ 315.09102 181.7
[M+K]+ 336.02036 172.0
[M+H-H2O]+ 280.05446 157.2
[M+HCOO]- 342.05540 180.3
[M+CH3COO]- 356.07105 177.5
[M+Na-2H]- 318.03187 169.9
[M]+ 297.05665 171.4
[M]- 297.05775 171.4
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.