CID 135465531

Schembl6886564

Structural Information

Molecular Formula
C21H22N4O3
SMILES
COC1=CC(=C(C=C1)O)C2=NN(C=C2)C3=NC=C(C=C3)C(=O)N4CCCCC4
InChI
InChI=1S/C21H22N4O3/c1-28-16-6-7-19(26)17(13-16)18-9-12-25(23-18)20-8-5-15(14-22-20)21(27)24-10-3-2-4-11-24/h5-9,12-14,26H,2-4,10-11H2,1H3
InChIKey
SEESWQHEGYPEMN-UHFFFAOYSA-N
Compound name
[6-[3-(2-hydroxy-5-methoxyphenyl)pyrazol-1-yl]pyridin-3-yl]-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

378.1692 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 190.9
[M+Na]+ 401.15842 196.4
[M-H]- 377.16192 196.9
[M+NH4]+ 396.20302 197.2
[M+K]+ 417.13236 190.5
[M+H-H2O]+ 361.16646 178.3
[M+HCOO]- 423.16740 204.5
[M+CH3COO]- 437.18305 198.5
[M+Na-2H]- 399.14387 189.6
[M]+ 378.16865 188.0
[M]- 378.16975 188.0
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