CID 658233

2h,3h,5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-one

Structural Information

Molecular Formula

C₇H₁₁N₃O

SMILES

C1CCC2=NNC(=O)N2CC1

InChI

InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)

InChIKey

LBVMECGJURCSOI-UHFFFAOYSA-N

Compound name

2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 27
Patents: 153.09021 Da
Monoisotopic Mass: 0.2
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]+	154.09749	128.2
[M+Na]+	176.07943	135.3
[M-H]-	152.08293	128.7
[M+NH4]+	171.12403	146.1
[M+K]+	192.05337	135.9
[M+H-H2O]+	136.08747	120.0
[M+HCOO]-	198.08841	145.6
[M+CH3COO]-	212.10406	140.1
[M+Na-2H]-	174.06488	134.3
[M]+	153.08966	122.0
[M]-	153.09076	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe