CID 11772363

Chembl239124

Structural Information

Molecular Formula
C20H18N4O2
SMILES
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCC3=CC4=C(O3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C20H18N4O2/c21-19(22)13-3-1-11-7-15(25-17(11)9-13)5-6-16-8-12-2-4-14(20(23)24)10-18(12)26-16/h1-4,7-10H,5-6H2,(H3,21,22)(H3,23,24)
InChIKey
BEVQVDAJGKSLEO-UHFFFAOYSA-N
Compound name
2-[2-(6-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

346.14297 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 182.5
[M+Na]+ 369.13219 190.8
[M-H]- 345.13569 193.1
[M+NH4]+ 364.17679 197.0
[M+K]+ 385.10613 187.2
[M+H-H2O]+ 329.14023 175.5
[M+HCOO]- 391.14117 208.1
[M+CH3COO]- 405.15682 194.0
[M+Na-2H]- 367.11764 186.1
[M]+ 346.14242 184.4
[M]- 346.14352 184.4
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