CID 6454329

62036-60-6

Structural Information

Molecular Formula
C9H15N3OS
SMILES
CC(C)(C)C1=NN=C(N(C1=O)C)SC
InChI
InChI=1S/C9H15N3OS/c1-9(2,3)6-7(13)12(4)8(14-5)11-10-6/h1-5H3
InChIKey
VBTUAVIKAKCNHZ-UHFFFAOYSA-N
Compound name
6-tert-butyl-4-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

213.09358 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.100856 147.0
[M+Na]+ 236.082798 158.3
[M-H]- 212.086304 147.8
[M+NH4]+ 231.127403 163.4
[M+K]+ 252.056738 155.1
[M+H-H2O]+ 196.090840 140.3
[M+HCOO]- 258.091781 161.3
[M+CH3COO]- 272.107431 187.7
[M+Na-2H]- 234.068246 150.2
[M]+ 213.09303142 151.8
[M]- 213.09412858 151.8
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