CID 3053035

Brn 0992748

Structural Information

Molecular Formula

C₁₂H₉N₃OS

SMILES

CSC1=NC(=CN=N1)C2=CC3=CC=CC=C3O2

InChI

InChI=1S/C12H9N3OS/c1-17-12-14-9(7-13-15-12)11-6-8-4-2-3-5-10(8)16-11/h2-7H,1H3

InChIKey

DMXJYUFWVTZENM-UHFFFAOYSA-N

Compound name

5-(1-benzofuran-2-yl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 243.04663 Da
Monoisotopic Mass: 2.1
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]+	244.05391	149.8
[M+Na]+	266.03585	166.7
[M+NH4]+	261.08045	159.0
[M+K]+	282.00979	158.8
[M-H]-	242.03935	155.1
[M+Na-2H]-	264.02130	158.7
[M]+	243.04608	154.4
[M]-	243.04718	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe