CID 11259905

Fr-229934

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe