CID 23278458

Agrocybenine

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C

InChI

InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3

InChIKey

OTBGQBSPIWKINO-UHFFFAOYSA-N

Compound name

2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 206.1419 Da
Monoisotopic Mass: 1.4
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]+	207.149176	144.4
[M+Na]+	229.131118	155.5
[M-H]-	205.134624	145.9
[M+NH4]+	224.175723	168.0
[M+K]+	245.105058	151.9
[M+H-H2O]+	189.139160	139.6
[M+HCOO]-	251.140101	162.1
[M+CH3COO]-	265.155751	186.3
[M+Na-2H]-	227.116566	149.0
[M]+	206.14135142	144.3
[M]-	206.14244858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe