CID 3000415

Nsc287474

Structural Information

Molecular Formula
C13H10N2OS2
SMILES
C1=CC=C(C=C1)S2(=NC(=S)NC3=CC=CC=C32)=O
InChI
InChI=1S/C13H10N2OS2/c16-18(10-6-2-1-3-7-10)12-9-5-4-8-11(12)14-13(17)15-18/h1-9H,(H,14,15,16,17)
InChIKey
JUIVJWBDXPKTJB-UHFFFAOYSA-N
Compound name
2-oxo-2-phenyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,6,8-tetraene-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

463
Patents

274.02347 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03075 154.1
[M+Na]+ 297.01269 165.1
[M-H]- 273.01619 157.6
[M+NH4]+ 292.05729 170.7
[M+K]+ 312.98663 157.3
[M+H-H2O]+ 257.02073 147.3
[M+HCOO]- 319.02167 163.5
[M+CH3COO]- 333.03732 165.3
[M+Na-2H]- 294.99814 160.0
[M]+ 274.02292 153.9
[M]- 274.02402 153.9
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

patents stripe