CID 138040076

2243510-37-2

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O

SMILES

CC(C)C1=NN(C2=NC=CC(=C12)Cl)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C17H18ClN3O/c1-11(2)16-15-14(18)8-9-19-17(15)21(20-16)10-12-4-6-13(22-3)7-5-12/h4-9,11H,10H2,1-3H3

InChIKey

VISTZDXBBLZRHA-UHFFFAOYSA-N

Compound name

4-chloro-1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazolo[3,4-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.11383 Da
Monoisotopic Mass: 4.2
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]+	316.121106	173.4
[M+Na]+	338.103048	185.0
[M-H]-	314.106554	177.7
[M+NH4]+	333.147653	188.1
[M+K]+	354.076988	178.5
[M+H-H2O]+	298.111090	164.0
[M+HCOO]-	360.112031	189.1
[M+CH3COO]-	374.127681	185.0
[M+Na-2H]-	336.088496	176.3
[M]+	315.11328142	180.3
[M]-	315.11437858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.