CID 104850

Rimonabant

Structural Information

Molecular Formula
C22H21Cl3N4O
SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey
JZCPYUJPEARBJL-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2913
References

23180
Patents

462.0781 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08538 208.2
[M+Na]+ 485.06732 215.8
[M-H]- 461.07082 214.3
[M+NH4]+ 480.11192 215.3
[M+K]+ 501.04126 207.2
[M+H-H2O]+ 445.07536 196.4
[M+HCOO]- 507.07630 209.8
[M+CH3COO]- 521.09195 214.7
[M+Na-2H]- 483.05277 203.5
[M]+ 462.07755 208.6
[M]- 462.07865 208.6
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