CID 676486

33509-43-2

Structural Information

Molecular Formula
C7H12N4OS
SMILES
CC(C)(C)C1=NNC(=S)N(C1=O)N
InChI
InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
InChIKey
OFKAVNQBCRJBJE-UHFFFAOYSA-N
Compound name
4-amino-6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

101
Patents

200.07318 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.08046 144.1
[M+Na]+ 223.06240 155.1
[M-H]- 199.06590 143.2
[M+NH4]+ 218.10700 159.6
[M+K]+ 239.03634 150.1
[M+H-H2O]+ 183.07044 137.7
[M+HCOO]- 245.07138 157.9
[M+CH3COO]- 259.08703 182.6
[M+Na-2H]- 221.04785 147.1
[M]+ 200.07263 143.7
[M]- 200.07373 143.7
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