CID 15958247

Schembl14015094

Structural Information

Molecular Formula
C26H22N4O3
SMILES
C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C26H22N4O3/c27-15-16-6-8-17(9-7-16)18-10-12-20(13-11-18)24-23(19-4-2-1-3-5-19)25(31)30-22(28-24)14-21(29-30)26(32)33/h6-14,19,29H,1-5H2,(H,32,33)
InChIKey
QTJQQJMBVZWKJG-UHFFFAOYSA-N
Compound name
5-[4-(4-cyanophenyl)phenyl]-6-cyclohexyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

438.1692 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17648 210.3
[M+Na]+ 461.15842 219.4
[M-H]- 437.16192 214.0
[M+NH4]+ 456.20302 214.4
[M+K]+ 477.13236 207.5
[M+H-H2O]+ 421.16646 191.7
[M+HCOO]- 483.16740 219.5
[M+CH3COO]- 497.18305 215.0
[M+Na-2H]- 459.14387 207.3
[M]+ 438.16865 201.3
[M]- 438.16975 201.3
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