CID 9865587

Sd-06

Structural Information

Molecular Formula
C20H20ClN5O2
SMILES
C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO
InChI
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChIKey
CATQHDWESBRRQA-UHFFFAOYSA-N
Compound name
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

109
Patents

397.13055 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13783 193.4
[M+Na]+ 420.11977 199.7
[M-H]- 396.12327 196.5
[M+NH4]+ 415.16437 197.9
[M+K]+ 436.09371 191.1
[M+H-H2O]+ 380.12781 180.5
[M+HCOO]- 442.12875 199.6
[M+CH3COO]- 456.14440 199.7
[M+Na-2H]- 418.10522 191.7
[M]+ 397.13000 189.7
[M]- 397.13110 189.7
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