CID 11970822

Einecs 282-744-8

Structural Information

Molecular Formula

C₁₅H₁₃N₃O

SMILES

C1=CC=C(C=C1)C2(C=NNC(=O)N2)C3=CC=CC=C3

InChI

InChI=1S/C15H13N3O/c19-14-17-15(11-16-18-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)

InChIKey

WZXZNISCHFZYET-UHFFFAOYSA-N

Compound name

5,5-diphenyl-2,4-dihydro-1,2,4-triazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.10587 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]+	252.113146	159.1
[M+Na]+	274.095088	165.9
[M-H]-	250.098594	161.7
[M+NH4]+	269.139693	171.6
[M+K]+	290.069028	159.1
[M+H-H2O]+	234.103130	148.7
[M+HCOO]-	296.104071	174.9
[M+CH3COO]-	310.119721	168.7
[M+Na-2H]-	272.080536	166.4
[M]+	251.10532142	152.1
[M]-	251.10641858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe