CID 71743819

1440519-75-4

Structural Information

Molecular Formula

C₉H₉ClN₂O

SMILES

CC1(C2=C(C=CC(=N2)Cl)C(=O)N1)C

InChI

InChI=1S/C9H9ClN2O/c1-9(2)7-5(8(13)12-9)3-4-6(10)11-7/h3-4H,1-2H3,(H,12,13)

InChIKey

CGQDOSSFUZYSDB-UHFFFAOYSA-N

Compound name

2-chloro-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 196.04034 Da
Monoisotopic Mass: 1.3
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]+	197.04762	138.2
[M+Na]+	219.02956	151.9
[M+NH4]+	214.07416	148.3
[M+K]+	235.00350	145.1
[M-H]-	195.03306	138.9
[M+Na-2H]-	217.01501	144.6
[M]+	196.03979	140.7
[M]-	196.04089	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe