CID 483305

4'-chloro-biphenyl-4-sulfonic acid (2,4-dimethyl-pentyl)-(1h-imidazol-4-ylmethyl)-amide

Structural Information

Molecular Formula
C23H28ClN3O2S
SMILES
CC(C)CC(C)CN(CC1=CN=CN1)S(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H28ClN3O2S/c1-17(2)12-18(3)14-27(15-22-13-25-16-26-22)30(28,29)23-10-6-20(7-11-23)19-4-8-21(24)9-5-19/h4-11,13,16-18H,12,14-15H2,1-3H3,(H,25,26)
InChIKey
MFLUCBIXPGZXBX-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-N-(2,4-dimethylpentyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.1591 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16638 206.1
[M+Na]+ 468.14832 211.6
[M-H]- 444.15182 213.2
[M+NH4]+ 463.19292 215.0
[M+K]+ 484.12226 205.0
[M+H-H2O]+ 428.15636 197.0
[M+HCOO]- 490.15730 214.7
[M+CH3COO]- 504.17295 229.4
[M+Na-2H]- 466.13377 203.6
[M]+ 445.15855 211.4
[M]- 445.15965 211.4
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

No patent data available for this compound.