CID 2772368

Nky80

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

C1C(CC(=O)C2=CN=C(N=C21)N)C3=CC=CO3

InChI

InChI=1S/C12H11N3O2/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)

InChIKey

SOJUSNIBPPMLCC-UHFFFAOYSA-N

Compound name

2-amino-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 54
Patents: 229.08513 Da
Monoisotopic Mass: 0.5
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]+	230.09241	148.8
[M+Na]+	252.07435	157.9
[M-H]-	228.07785	154.4
[M+NH4]+	247.11895	165.1
[M+K]+	268.04829	154.9
[M+H-H2O]+	212.08239	140.6
[M+HCOO]-	274.08333	169.0
[M+CH3COO]-	288.09898	161.4
[M+Na-2H]-	250.05980	154.2
[M]+	229.08458	147.2
[M]-	229.08568	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe