CID 17476063

940271-62-5

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
CC1=CC(=C2C=NN(C2=N1)CC3=CC=CS3)C(=O)O
InChI
InChI=1S/C13H11N3O2S/c1-8-5-10(13(17)18)11-6-14-16(12(11)15-8)7-9-3-2-4-19-9/h2-6H,7H2,1H3,(H,17,18)
InChIKey
YFRLWLAEMJSVAD-UHFFFAOYSA-N
Compound name
6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 159.8
[M+Na]+ 296.04642 172.1
[M-H]- 272.04992 164.5
[M+NH4]+ 291.09102 177.3
[M+K]+ 312.02036 167.5
[M+H-H2O]+ 256.05446 153.2
[M+HCOO]- 318.05540 176.9
[M+CH3COO]- 332.07105 172.7
[M+Na-2H]- 294.03187 160.2
[M]+ 273.05665 165.7
[M]- 273.05775 165.7
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.