CID 58216659

1201924-35-7

Structural Information

Molecular Formula

C₈H₇ClN₂O

SMILES

CN1CC2=C(C1=O)N=C(C=C2)Cl

InChI

InChI=1S/C8H7ClN2O/c1-11-4-5-2-3-6(9)10-7(5)8(11)12/h2-3H,4H2,1H3

InChIKey

KXJOFCWLUJKWCJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 182.02469 Da
Monoisotopic Mass: 1.2
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]+	183.031966	134.7
[M+Na]+	205.013908	146.7
[M-H]-	181.017414	137.1
[M+NH4]+	200.058513	156.3
[M+K]+	220.987848	142.5
[M+H-H2O]+	165.021950	128.8
[M+HCOO]-	227.022891	151.9
[M+CH3COO]-	241.038541	148.9
[M+Na-2H]-	202.999356	140.2
[M]+	182.02414142	137.0
[M]-	182.02523858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe