CID 72846

Centazolone

Structural Information

Molecular Formula

C₁₂H₉N₃O

SMILES

C1=CC=C2C=C3C(=CC2=C1)C(=O)N(C=N3)N

InChI

InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2

InChIKey

CZXUQBVMAUWSBX-UHFFFAOYSA-N

Compound name

3-aminobenzo[g]quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 32
Patents: 211.07455 Da
Monoisotopic Mass: 1.4
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]+	212.08183	142.4
[M+Na]+	234.06377	159.4
[M+NH4]+	229.10837	151.7
[M+K]+	250.03771	151.3
[M-H]-	210.06727	146.2
[M+Na-2H]-	232.04922	151.4
[M]+	211.07400	146.0
[M]-	211.07510	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe