CID 135741817

1982213-80-8

Structural Information

Molecular Formula

C₈H₁₁N₃O

SMILES

C1CNCCC2=C1C(=O)NC=N2

InChI

InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)

InChIKey

IQNFPZIIHKFPMG-UHFFFAOYSA-N

Compound name

3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 165.09021 Da
Monoisotopic Mass: -0.8
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]+	166.09749	132.0
[M+Na]+	188.07943	138.6
[M-H]-	164.08293	131.0
[M+NH4]+	183.12403	147.2
[M+K]+	204.05337	138.5
[M+H-H2O]+	148.08747	124.1
[M+HCOO]-	210.08841	147.1
[M+CH3COO]-	224.10406	142.8
[M+Na-2H]-	186.06488	139.9
[M]+	165.08966	123.8
[M]-	165.09076	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe