CID 16227716

893645-77-7

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₂S

SMILES

CC1=NN(C2=C1C(=CC(=N2)C3=CC=CS3)C(=O)O)C

InChI

InChI=1S/C13H11N3O2S/c1-7-11-8(13(17)18)6-9(10-4-3-5-19-10)14-12(11)16(2)15-7/h3-6H,1-2H3,(H,17,18)

InChIKey

SFWLLQXTTFBYMQ-UHFFFAOYSA-N

Compound name

1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.0572 Da
Monoisotopic Mass: 2.1
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]+	274.064476	160.1
[M+Na]+	296.046418	173.2
[M-H]-	272.049924	165.1
[M+NH4]+	291.091023	177.8
[M+K]+	312.020358	168.5
[M+H-H2O]+	256.054460	153.8
[M+HCOO]-	318.055401	177.1
[M+CH3COO]-	332.071051	173.2
[M+Na-2H]-	294.031866	159.8
[M]+	273.05665142	166.4
[M]-	273.05774858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.