CID 672859

Stk635835

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₂S

SMILES

C1=CC=C2C(=C1)C=CC=C2CSC3=NNC(=O)NC3=O

InChI

InChI=1S/C14H11N3O2S/c18-12-13(16-17-14(19)15-12)20-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,15,17,18,19)

InChIKey

MIMLRQMWZKBPKI-UHFFFAOYSA-N

Compound name

6-(naphthalen-1-ylmethylsulfanyl)-2H-1,2,4-triazine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 285.0572 Da
Monoisotopic Mass: 2.8
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]+	286.06448	161.3
[M+Na]+	308.04642	172.1
[M-H]-	284.04992	162.9
[M+NH4]+	303.09102	173.3
[M+K]+	324.02036	164.0
[M+H-H2O]+	268.05446	153.0
[M+HCOO]-	330.05540	174.3
[M+CH3COO]-	344.07105	171.8
[M+Na-2H]-	306.03187	166.9
[M]+	285.05665	161.9
[M]-	285.05775	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe