CID 483307

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

Structural Information

Molecular Formula
C23H28FN3O2S
SMILES
CC(C)CC(C)CN(CC1=CN=CN1)S(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H28FN3O2S/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
WIKHZIGYPGDWEA-UHFFFAOYSA-N
Compound name
N-(2,4-dimethylpentyl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.18863 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19591 202.6
[M+Na]+ 452.17785 207.4
[M-H]- 428.18135 208.2
[M+NH4]+ 447.22245 211.1
[M+K]+ 468.15179 201.7
[M+H-H2O]+ 412.18589 192.1
[M+HCOO]- 474.18683 214.6
[M+CH3COO]- 488.20248 228.6
[M+Na-2H]- 450.16330 199.9
[M]+ 429.18808 204.6
[M]- 429.18918 204.6
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

No patent data available for this compound.