CID 3681702

3-methyl-1-phenyl-6-(thiophen-2-yl)-1h-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N3O2S
SMILES
CC1=NN(C2=C1C(=CC(=N2)C3=CC=CS3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C18H13N3O2S/c1-11-16-13(18(22)23)10-14(15-8-5-9-24-15)19-17(16)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,22,23)
InChIKey
PDFQFLIMQNETAI-UHFFFAOYSA-N
Compound name
3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07285 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08013 176.7
[M+Na]+ 358.06207 189.0
[M-H]- 334.06557 184.8
[M+NH4]+ 353.10667 191.4
[M+K]+ 374.03601 182.7
[M+H-H2O]+ 318.07011 169.2
[M+HCOO]- 380.07105 193.6
[M+CH3COO]- 394.08670 188.7
[M+Na-2H]- 356.04752 176.2
[M]+ 335.07230 182.2
[M]- 335.07340 182.2
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.