CID 15958265

Schembl14015119

Structural Information

Molecular Formula
C21H23N3O3
SMILES
C1CCC(CC1)CCC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H23N3O3/c25-20-16(12-11-14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)22-18-13-17(21(26)27)23-24(18)20/h2,5-6,9-10,13-14,23H,1,3-4,7-8,11-12H2,(H,26,27)
InChIKey
KQWOQPXMRSVUIA-UHFFFAOYSA-N
Compound name
6-(2-cyclohexylethyl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

365.17395 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.181226 187.1
[M+Na]+ 388.163168 193.6
[M-H]- 364.166674 191.1
[M+NH4]+ 383.207773 196.2
[M+K]+ 404.137108 186.3
[M+H-H2O]+ 348.171210 176.5
[M+HCOO]- 410.172151 200.8
[M+CH3COO]- 424.187801 195.1
[M+Na-2H]- 386.148616 187.1
[M]+ 365.17340142 184.2
[M]- 365.17449858 184.2
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