CID 5522

Tracazolate

Structural Information

Molecular Formula
C16H24N4O2
SMILES
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC
InChI
InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
InChIKey
PCTRYMLLRKWXGF-UHFFFAOYSA-N
Compound name
ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

3613
Patents

304.1899 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.197176 174.6
[M+Na]+ 327.179118 184.0
[M-H]- 303.182624 175.8
[M+NH4]+ 322.223723 189.1
[M+K]+ 343.153058 180.1
[M+H-H2O]+ 287.187160 165.8
[M+HCOO]- 349.188101 195.5
[M+CH3COO]- 363.203751 210.6
[M+Na-2H]- 325.164566 177.0
[M]+ 304.18935142 181.8
[M]- 304.19044858 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe