CID 135418906

Maybridge3_003513

Structural Information

Molecular Formula

C₁₂H₁₁N₃OS

SMILES

CC1=CC(=O)NC2=C1C(=NN2C)C3=CC=CS3

InChI

InChI=1S/C12H11N3OS/c1-7-6-9(16)13-12-10(7)11(14-15(12)2)8-4-3-5-17-8/h3-6H,1-2H3,(H,13,16)

InChIKey

LLJHHBOKKIUZTE-UHFFFAOYSA-N

Compound name

1,4-dimethyl-3-thiophen-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 245.06229 Da
Monoisotopic Mass: 1.3
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]+	246.069566	152.6
[M+Na]+	268.051508	166.9
[M-H]-	244.055014	157.7
[M+NH4]+	263.096113	171.8
[M+K]+	284.025448	161.3
[M+H-H2O]+	228.059550	146.4
[M+HCOO]-	290.060491	170.9
[M+CH3COO]-	304.076141	166.5
[M+Na-2H]-	266.036956	153.5
[M]+	245.06174142	157.8
[M]-	245.06283858	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.