CID 6479373

Chembl36551

Structural Information

Molecular Formula
C20H19N3O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC=CC=C3)N=C1N
InChI
InChI=1S/C20H19N3O2S/c1-4-8-17(15-9-6-5-7-10-15)16-11-12-18-19(13-16)23(20(21)22-18)26(24,25)14(2)3/h1,5-14H,2-3H3,(H2,21,22)/b17-8+
InChIKey
HWYZUVMLNSBBOR-CAOOACKPSA-N
Compound name
6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

365.1198 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12708 201.1
[M+Na]+ 388.10902 212.2
[M-H]- 364.11252 203.6
[M+NH4]+ 383.15362 211.8
[M+K]+ 404.08296 203.8
[M+H-H2O]+ 348.11706 186.7
[M+HCOO]- 410.11800 209.6
[M+CH3COO]- 424.13365 220.0
[M+Na-2H]- 386.09447 198.6
[M]+ 365.11925 197.9
[M]- 365.12035 197.9
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