CID 5327066

[5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone

Structural Information

Molecular Formula
C21H21FN4O2
SMILES
C1CNCCC1OC2=CC=CC(=C2)C(=O)C3=C(N(N=C3)C4=CC=C(C=C4)F)N
InChI
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
InChIKey
QKZZJXRGCHXIAI-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-piperidin-4-yloxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

380.16486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17214 189.3
[M+Na]+ 403.15408 194.2
[M-H]- 379.15758 194.7
[M+NH4]+ 398.19868 196.4
[M+K]+ 419.12802 187.0
[M+H-H2O]+ 363.16212 176.6
[M+HCOO]- 425.16306 203.6
[M+CH3COO]- 439.17871 196.5
[M+Na-2H]- 401.13953 187.3
[M]+ 380.16431 182.3
[M]- 380.16541 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe