CID 15958124

Schembl14014911

Structural Information

Molecular Formula
C25H22ClN3O2
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC=C(C=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C25H22ClN3O2/c26-20-8-4-7-19(13-20)16-9-11-17(12-10-16)21-14-27-24-22(25(30)31)15-28-29(24)23(21)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6H2,(H,30,31)
InChIKey
PTYTZWWRFAGNTA-UHFFFAOYSA-N
Compound name
6-[4-(3-chlorophenyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

431.14005 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.14733 203.8
[M+Na]+ 454.12927 211.5
[M-H]- 430.13277 211.8
[M+NH4]+ 449.17387 211.3
[M+K]+ 470.10321 202.5
[M+H-H2O]+ 414.13731 191.4
[M+HCOO]- 476.13825 213.5
[M+CH3COO]- 490.15390 211.4
[M+Na-2H]- 452.11472 202.7
[M]+ 431.13950 203.3
[M]- 431.14060 203.3
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