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
5
Annotation Hits

2916
References

22857
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.