CID 9869229

Fk-614

Structural Information

Molecular Formula
C21H23Cl2N3O3S
SMILES
CCCCCS(=O)(=O)NC(=O)C1=CC2=C(C=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)
InChIKey
UYGZODVVDUIDDQ-UHFFFAOYSA-N
Compound name
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

424
Patents

467.0837 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.09098 209.5
[M+Na]+ 490.07292 220.2
[M-H]- 466.07642 215.1
[M+NH4]+ 485.11752 220.4
[M+K]+ 506.04686 212.2
[M+H-H2O]+ 450.08096 202.4
[M+HCOO]- 512.08190 215.7
[M+CH3COO]- 526.09755 231.5
[M+Na-2H]- 488.05837 208.8
[M]+ 467.08315 220.7
[M]- 467.08425 220.7
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