CID 3053034

Brn 0658102

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

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

InChI

InChI=1S/C12H13N3O2S/c1-16-10-5-4-8(6-11(10)17-2)9-7-13-15-12(14-9)18-3/h4-7H,1-3H3

InChIKey

JKQVCKXDGNZXAP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 263.07285 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]+	264.08013	158.2
[M+Na]+	286.06207	173.5
[M+NH4]+	281.10667	165.8
[M+K]+	302.03601	164.5
[M-H]-	262.06557	161.2
[M+Na-2H]-	284.04752	166.5
[M]+	263.07230	161.8
[M]-	263.07340	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe