CID 388792

Nsc683879

Structural Information

Molecular Formula
C5H7N3OS
SMILES
CN1C(=NC(=O)C=N1)SC
InChI
InChI=1S/C5H7N3OS/c1-8-5(10-2)7-4(9)3-6-8/h3H,1-2H3
InChIKey
FHWKXBUKNWZSIL-UHFFFAOYSA-N
Compound name
2-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

157.03099 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.03827 127.7
[M+Na]+ 180.02021 139.4
[M-H]- 156.02371 128.4
[M+NH4]+ 175.06481 145.9
[M+K]+ 195.99415 136.8
[M+H-H2O]+ 140.02825 120.8
[M+HCOO]- 202.02919 144.8
[M+CH3COO]- 216.04484 174.9
[M+Na-2H]- 178.00566 132.8
[M]+ 157.03044 131.2
[M]- 157.03154 131.2
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

patents stripe