CID 16227768

1-cyclopentyl-4-methyl-1h-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=NC3=C(C=NN3C4CCCC4)C(=C2)C
InChI
InChI=1S/C19H21N3O3S/c1-13-7-9-16(10-8-13)26(23,24)25-18-11-14(2)17-12-20-22(19(17)21-18)15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3
InChIKey
SYRURJRNCVMQBQ-UHFFFAOYSA-N
Compound name
(1-cyclopentyl-4-methylpyrazolo[3,4-b]pyridin-6-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.13037 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 185.7
[M+Na]+ 394.11959 199.2
[M+NH4]+ 389.16419 192.7
[M+K]+ 410.09353 194.4
[M-H]- 370.12309 189.2
[M+Na-2H]- 392.10504 192.6
[M]+ 371.12982 189.1
[M]- 371.13092 189.1
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.