CID 37015

Cartazolate

Structural Information

Molecular Formula
C15H22N4O2
SMILES
CCCCNC1=C2C=NN(C2=NC=C1C(=O)OCC)CC
InChI
InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKey
IQNQAOGGWGCROX-UHFFFAOYSA-N
Compound name
ethyl 4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

676
Patents

290.1743 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.181576 169.7
[M+Na]+ 313.163518 178.6
[M-H]- 289.167024 170.7
[M+NH4]+ 308.208123 184.4
[M+K]+ 329.137458 174.9
[M+H-H2O]+ 273.171560 160.8
[M+HCOO]- 335.172501 191.0
[M+CH3COO]- 349.188151 206.3
[M+Na-2H]- 311.148966 173.4
[M]+ 290.17375142 176.1
[M]- 290.17484858 176.1
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