CID 9576097

Isomethiozin

Structural Information

Molecular Formula

C₁₂H₂₀N₄OS

SMILES

CC(C)/C=N/N1C(=O)C(=NN=C1SC)C(C)(C)C

InChI

InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3/b13-7+

InChIKey

MZTLOILRKLUURT-NTUHNPAUSA-N

Compound name

6-tert-butyl-4-[(E)-2-methylpropylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 3106
Patents: 268.13577 Da
Monoisotopic Mass: 3.5
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]+	269.14305	163.3
[M+Na]+	291.12499	172.8
[M-H]-	267.12849	165.0
[M+NH4]+	286.16959	177.7
[M+K]+	307.09893	169.4
[M+H-H2O]+	251.13303	155.4
[M+HCOO]-	313.13397	178.1
[M+CH3COO]-	327.14962	203.4
[M+Na-2H]-	289.11044	165.0
[M]+	268.13522	168.8
[M]-	268.13632	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe