CID 16227680

901864-71-9

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC1=C(C(=NC2=C1C(=NN2C)C)C)CCC(=O)O
InChI
InChI=1S/C13H17N3O2/c1-7-10(5-6-11(17)18)8(2)14-13-12(7)9(3)15-16(13)4/h5-6H2,1-4H3,(H,17,18)
InChIKey
ANFVWZFBIOBMTE-UHFFFAOYSA-N
Compound name
3-(1,3,4,6-tetramethylpyrazolo[3,4-b]pyridin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.13208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 157.0
[M+Na]+ 270.12130 169.1
[M-H]- 246.12480 157.8
[M+NH4]+ 265.16590 173.7
[M+K]+ 286.09524 165.0
[M+H-H2O]+ 230.12934 149.9
[M+HCOO]- 292.13028 176.4
[M+CH3COO]- 306.14593 196.1
[M+Na-2H]- 268.10675 159.3
[M]+ 247.13153 162.5
[M]- 247.13263 162.5
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

patents stripe