CID 135408567

3-(methylsulfanyl)-2,5-dihydro-1,2,4-triazin-5-one

Structural Information

Molecular Formula
C4H5N3OS
SMILES
CSC1=NN=CC(=O)N1
InChI
InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)
InChIKey
ZJFYWFHUHCUNTH-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-4H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

82
Patents

143.01534 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.02262 124.1
[M+Na]+ 166.00456 134.9
[M-H]- 142.00806 123.2
[M+NH4]+ 161.04916 141.8
[M+K]+ 181.97850 131.6
[M+H-H2O]+ 126.01260 117.5
[M+HCOO]- 188.01354 140.1
[M+CH3COO]- 202.02919 168.1
[M+Na-2H]- 163.99001 130.0
[M]+ 143.01479 125.0
[M]- 143.01589 125.0
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