CID 510476

2-(2-amino-3-propylsulfonyl-benzimidazol-5-yl)-2-(3-fluorophenyl)-n-methyl-acetamide

Structural Information

Molecular Formula
C19H21FN4O3S
SMILES
CCCS(=O)(=O)N1C2=C(C=CC(=C2)C(C3=CC(=CC=C3)F)C(=O)NC)N=C1N
InChI
InChI=1S/C19H21FN4O3S/c1-3-9-28(26,27)24-16-11-13(7-8-15(16)23-19(24)21)17(18(25)22-2)12-5-4-6-14(20)10-12/h4-8,10-11,17H,3,9H2,1-2H3,(H2,21,23)(H,22,25)
InChIKey
XSGWTHOJLAIIGS-UHFFFAOYSA-N
Compound name
2-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-2-(3-fluorophenyl)-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.13184 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13912 194.0
[M+Na]+ 427.12106 202.7
[M-H]- 403.12456 198.3
[M+NH4]+ 422.16566 204.9
[M+K]+ 443.09500 196.9
[M+H-H2O]+ 387.12910 185.0
[M+HCOO]- 449.13004 208.8
[M+CH3COO]- 463.14569 225.5
[M+Na-2H]- 425.10651 194.7
[M]+ 404.13129 197.8
[M]- 404.13239 197.8
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.