CID 146013896

2394829-81-1

Structural Information

Molecular Formula
C21H23N3O3
SMILES
CCOC(=O)C1=CNN2C1=NC(=CC2=O)C3=CC=C(C=C3)C4CCCCC4
InChI
InChI=1S/C21H23N3O3/c1-2-27-21(26)17-13-22-24-19(25)12-18(23-20(17)24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-14,22H,2-7H2,1H3
InChIKey
UZWGGADMVWQUBB-UHFFFAOYSA-N
Compound name
ethyl 5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

365.17395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18123 187.6
[M+Na]+ 388.16317 194.5
[M-H]- 364.16667 192.9
[M+NH4]+ 383.20777 197.4
[M+K]+ 404.13711 188.0
[M+H-H2O]+ 348.17121 176.6
[M+HCOO]- 410.17215 202.7
[M+CH3COO]- 424.18780 196.2
[M+Na-2H]- 386.14862 187.8
[M]+ 365.17340 186.3
[M]- 365.17450 186.3
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