CID 76034215

6-(2-methylpropyl)-4-(2-methylpropylideneamino)-3-methylsulfanyl-1,2,4-triazin-5-one

Structural Information

Molecular Formula

C₁₂H₂₀N₄OS

SMILES

CC(C)CC1=NN=C(N(C1=O)N=CC(C)C)SC

InChI

InChI=1S/C12H20N4OS/c1-8(2)6-10-11(17)16(13-7-9(3)4)12(18-5)15-14-10/h7-9H,6H2,1-5H3

InChIKey

LEERDFCIGQKTOI-UHFFFAOYSA-N

Compound name

6-(2-methylpropyl)-4-(2-methylpropylideneamino)-3-methylsulfanyl-1,2,4-triazin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.13577 Da
Monoisotopic Mass: 3.2
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]+	269.143046	161.5
[M+Na]+	291.124988	170.3
[M-H]-	267.128494	162.9
[M+NH4]+	286.169593	175.6
[M+K]+	307.098928	166.9
[M+H-H2O]+	251.133030	153.1
[M+HCOO]-	313.133971	176.8
[M+CH3COO]-	327.149621	204.5
[M+Na-2H]-	289.110436	161.5
[M]+	268.13522142	167.1
[M]-	268.13631858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.