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: 91
Patents: 200.07318 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.08046	144.8
[M+Na]+	223.06240	156.0
[M+NH4]+	218.10700	150.7
[M+K]+	239.03634	150.1
[M-H]-	199.06590	143.9
[M+Na-2H]-	221.04785	148.6
[M]+	200.07263	146.4
[M]-	200.07373	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe