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]+ 366.18123 187.1
[M+Na]+ 388.16317 193.6
[M-H]- 364.16667 191.1
[M+NH4]+ 383.20777 196.2
[M+K]+ 404.13711 186.3
[M+H-H2O]+ 348.17121 176.5
[M+HCOO]- 410.17215 200.8
[M+CH3COO]- 424.18780 195.1
[M+Na-2H]- 386.14862 187.1
[M]+ 365.17340 184.2
[M]- 365.17450 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