CID 5358829

57435-62-8

Structural Information

Molecular Formula

C₁₈H₁₈N₂O

SMILES

CC1=C(C(=NC2=C(NC(=C12)C)C3=CC=CC=C3)C)C(=O)C

InChI

InChI=1S/C18H18N2O/c1-10-15(13(4)21)11(2)20-18-16(10)12(3)19-17(18)14-8-6-5-7-9-14/h5-9,19H,1-4H3

InChIKey

PWAYKGPSWNLPCS-UHFFFAOYSA-N

Compound name

1-(2,4,5-trimethyl-7-phenyl-6H-pyrrolo[3,4-b]pyridin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 278.1419 Da
Monoisotopic Mass: 3.5
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]+	279.149176	166.0
[M+Na]+	301.131118	177.4
[M-H]-	277.134624	171.2
[M+NH4]+	296.175723	182.4
[M+K]+	317.105058	171.1
[M+H-H2O]+	261.139160	158.1
[M+HCOO]-	323.140101	186.3
[M+CH3COO]-	337.155751	178.4
[M+Na-2H]-	299.116566	168.0
[M]+	278.14135142	168.8
[M]-	278.14244858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe