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[5,4-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

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]+	372.137646	188.8
[M+Na]+	394.119588	199.5
[M-H]-	370.123094	197.2
[M+NH4]+	389.164193	202.5
[M+K]+	410.093528	194.4
[M+H-H2O]+	354.127630	181.0
[M+HCOO]-	416.128571	203.6
[M+CH3COO]-	430.144221	199.7
[M+Na-2H]-	392.105036	188.2
[M]+	371.12982142	194.2
[M]-	371.13091858	194.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.