CID 16228660

898911-34-7

Structural Information

Molecular Formula

C₉H₈ClN₃O

SMILES

CC1=NN(C2=C1C=C(C(=N2)Cl)C=O)C

InChI

InChI=1S/C9H8ClN3O/c1-5-7-3-6(4-14)8(10)11-9(7)13(2)12-5/h3-4H,1-2H3

InChIKey

GROJIEMGBWEVOY-UHFFFAOYSA-N

Compound name

6-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 209.03558 Da
Monoisotopic Mass: 1.7
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]+	210.04286	141.0
[M+Na]+	232.02480	155.5
[M-H]-	208.02830	142.9
[M+NH4]+	227.06940	160.6
[M+K]+	247.99874	150.5
[M+H-H2O]+	192.03284	134.2
[M+HCOO]-	254.03378	159.3
[M+CH3COO]-	268.04943	155.5
[M+Na-2H]-	230.01025	147.1
[M]+	209.03503	147.4
[M]-	209.03613	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe