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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 173.4
[M+Na]+ 338.10305 185.0
[M-H]- 314.10655 177.7
[M+NH4]+ 333.14765 188.1
[M+K]+ 354.07699 178.5
[M+H-H2O]+ 298.11109 164.0
[M+HCOO]- 360.11203 189.1
[M+CH3COO]- 374.12768 185.0
[M+Na-2H]- 336.08850 176.3
[M]+ 315.11328 180.3
[M]- 315.11438 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.