CID 732514

3,4-dihydro-6-phenyl-3-thioxo-1,2,4-triazin-5(2h)-one

Structural Information

Molecular Formula
C9H7N3OS
SMILES
C1=CC=C(C=C1)C2=NNC(=S)NC2=O
InChI
InChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)
InChIKey
WAQGGKJKDGJEEA-UHFFFAOYSA-N
Compound name
6-phenyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

12
Patents

205.03099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03827 140.6
[M+Na]+ 228.02021 151.7
[M-H]- 204.02371 141.6
[M+NH4]+ 223.06481 155.0
[M+K]+ 243.99415 144.5
[M+H-H2O]+ 188.02825 133.2
[M+HCOO]- 250.02919 155.3
[M+CH3COO]- 264.04484 152.6
[M+Na-2H]- 226.00566 145.7
[M]+ 205.03044 138.8
[M]- 205.03154 138.8
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