CID 12589360

40943-34-8

Structural Information

Molecular Formula
C5H7N3O2S
SMILES
CN1C(=O)NC(=NC1=O)SC
InChI
InChI=1S/C5H7N3O2S/c1-8-4(9)6-3(11-2)7-5(8)10/h1-2H3,(H,6,7,9,10)
InChIKey
NHOUNTPDGFGWGU-UHFFFAOYSA-N
Compound name
3-methyl-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

173.0259 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03318 131.2
[M+Na]+ 196.01512 143.4
[M-H]- 172.01862 130.9
[M+NH4]+ 191.05972 148.1
[M+K]+ 211.98906 139.6
[M+H-H2O]+ 156.02316 124.8
[M+HCOO]- 218.02410 147.1
[M+CH3COO]- 232.03975 174.7
[M+Na-2H]- 194.00057 135.2
[M]+ 173.02535 134.0
[M]- 173.02645 134.0
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