CID 15958012

Schembl14014620

Structural Information

Molecular Formula
C25H24BrN3O
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)Br)C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C25H24BrN3O/c26-23-16-28-29-24(20-9-5-2-6-10-20)22(15-27-25(23)29)19-11-13-21(14-12-19)30-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2
InChIKey
BTIZFFKOTARBGV-UHFFFAOYSA-N
Compound name
3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

461.11026 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.11754 206.8
[M+Na]+ 484.09948 215.6
[M-H]- 460.10298 217.8
[M+NH4]+ 479.14408 217.0
[M+K]+ 500.07342 202.1
[M+H-H2O]+ 444.10752 201.8
[M+HCOO]- 506.10846 221.2
[M+CH3COO]- 520.12411 216.3
[M+Na-2H]- 482.08493 208.7
[M]+ 461.10971 223.4
[M]- 461.11081 223.4
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