CID 3053042

69466-83-7

Structural Information

Molecular Formula

C₁₁H₁₁N₃OS

SMILES

COC1=CC=C(C=C1)C2=CN=NC(=N2)SC

InChI

InChI=1S/C11H11N3OS/c1-15-9-5-3-8(4-6-9)10-7-12-14-11(13-10)16-2/h3-7H,1-2H3

InChIKey

ZLYZUYMSZPFXIK-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.06229 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]+	234.06957	149.0
[M+Na]+	256.05151	159.4
[M-H]-	232.05501	152.4
[M+NH4]+	251.09611	163.7
[M+K]+	272.02545	154.9
[M+H-H2O]+	216.05955	140.3
[M+HCOO]-	278.06049	165.6
[M+CH3COO]-	292.07614	161.4
[M+Na-2H]-	254.03696	154.0
[M]+	233.06174	152.8
[M]-	233.06284	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe