CID 54267465

21357-23-3

Structural Information

Molecular Formula

C₈H₁₀N₂O

SMILES

C1CC2=C(C=CN2)C(=O)NC1

InChI

InChI=1S/C8H10N2O/c11-8-6-3-5-9-7(6)2-1-4-10-8/h3,5,9H,1-2,4H2,(H,10,11)

InChIKey

RHTHRCHIHDNCNA-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 150.07932 Da
Monoisotopic Mass: 0.4
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]+	151.08660	128.8
[M+Na]+	173.06854	134.9
[M-H]-	149.07204	129.2
[M+NH4]+	168.11314	147.4
[M+K]+	189.04248	134.6
[M+H-H2O]+	133.07658	122.2
[M+HCOO]-	195.07752	145.7
[M+CH3COO]-	209.09317	140.4
[M+Na-2H]-	171.05399	134.0
[M]+	150.07877	120.6
[M]-	150.07987	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe