CID 6479376

Chembl40221

Structural Information

Molecular Formula
C20H18FN3O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC=C(C=C3)F)N=C1N
InChI
InChI=1S/C20H18FN3O2S/c1-4-5-17(14-6-9-16(21)10-7-14)15-8-11-18-19(12-15)24(20(22)23-18)27(25,26)13(2)3/h1,5-13H,2-3H3,(H2,22,23)/b17-5+
InChIKey
WSBFJHNIOJCZRM-YAXRCOADSA-N
Compound name
6-[(E)-1-(4-fluorophenyl)but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.11038 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11766 201.5
[M+Na]+ 406.09960 213.1
[M-H]- 382.10310 203.0
[M+NH4]+ 401.14420 211.7
[M+K]+ 422.07354 204.6
[M+H-H2O]+ 366.10764 186.4
[M+HCOO]- 428.10858 209.1
[M+CH3COO]- 442.12423 223.5
[M+Na-2H]- 404.08505 198.1
[M]+ 383.10983 197.8
[M]- 383.11093 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.