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: 1
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]+	264.080126	157.0
[M+Na]+	286.062068	167.6
[M-H]-	262.065574	160.6
[M+NH4]+	281.106673	170.7
[M+K]+	302.036008	163.4
[M+H-H2O]+	246.070110	148.1
[M+HCOO]-	308.071051	173.5
[M+CH3COO]-	322.086701	195.4
[M+Na-2H]-	284.047516	160.9
[M]+	263.07230142	162.9
[M]-	263.07339858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe