CID 16790890

934106-80-6

Structural Information

Molecular Formula
C12H15N3O2
SMILES
CCC(C)N1C2=NC(=CC(=C2C=N1)C(=O)O)C
InChI
InChI=1S/C12H15N3O2/c1-4-8(3)15-11-10(6-13-15)9(12(16)17)5-7(2)14-11/h5-6,8H,4H2,1-3H3,(H,16,17)
InChIKey
IQLFFGJLHQSXST-UHFFFAOYSA-N
Compound name
1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11642 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.12370 152.4
[M+Na]+ 256.10564 162.9
[M-H]- 232.10914 152.7
[M+NH4]+ 251.15024 169.0
[M+K]+ 272.07958 159.6
[M+H-H2O]+ 216.11368 145.0
[M+HCOO]- 278.11462 171.2
[M+CH3COO]- 292.13027 191.6
[M+Na-2H]- 254.09109 155.6
[M]+ 233.11587 156.2
[M]- 233.11697 156.2
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.