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

4
Patents

365.17395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.181226 187.6
[M+Na]+ 388.163168 194.5
[M-H]- 364.166674 192.9
[M+NH4]+ 383.207773 197.4
[M+K]+ 404.137108 188.0
[M+H-H2O]+ 348.171210 176.6
[M+HCOO]- 410.172151 202.7
[M+CH3COO]- 424.187801 196.2
[M+Na-2H]- 386.148616 187.8
[M]+ 365.17340142 186.3
[M]- 365.17449858 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