CID 135502804

Metribuzin-desamino

Structural Information

Molecular Formula

C₈H₁₃N₃OS

SMILES

CC(C)(C)C1=NN=C(NC1=O)SC

InChI

InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)

InChIKey

MIWRSUQXSCLDNV-UHFFFAOYSA-N

Compound name

6-tert-butyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 16
Patents: 199.07793 Da
Monoisotopic Mass: 1.7
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]+	200.08521	143.8
[M+Na]+	222.06715	154.1
[M-H]-	198.07065	142.9
[M+NH4]+	217.11175	159.7
[M+K]+	238.04109	150.2
[M+H-H2O]+	182.07519	137.2
[M+HCOO]-	244.07613	156.8
[M+CH3COO]-	258.09178	180.9
[M+Na-2H]-	220.05260	147.6
[M]+	199.07738	145.9
[M]-	199.07848	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe