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: 3
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	128.7
[M+Na]+	173.06854	137.2
[M+NH4]+	168.11314	135.8
[M+K]+	189.04248	135.3
[M-H]-	149.07204	128.2
[M+Na-2H]-	171.05399	132.6
[M]+	150.07877	129.4
[M]-	150.07987	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe