CID 9826744

Ibipinabant

Structural Information

Molecular Formula
C23H20Cl2N4O2S
SMILES
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
InChIKey
AXJQVVLKUYCICH-OAQYLSRUSA-N
Compound name
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

921
Patents

486.0684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.07568 213.3
[M+Na]+ 509.05762 228.5
[M+NH4]+ 504.10222 220.3
[M+K]+ 525.03156 219.1
[M-H]- 485.06112 220.6
[M+Na-2H]- 507.04307 223.8
[M]+ 486.06785 218.6
[M]- 486.06895 218.6
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