CID 5478775

Chembl167551

Structural Information

Molecular Formula
C21H18N4O2
SMILES
C/C(=C\C1=CC2=C(O1)C=CC(=C2)C(=N)N)/C3=CC4=C(O3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C21H18N4O2/c1-11(19-10-15-8-13(21(24)25)3-5-18(15)27-19)6-16-9-14-7-12(20(22)23)2-4-17(14)26-16/h2-10H,1H3,(H3,22,23)(H3,24,25)/b11-6+
InChIKey
PAAQGTWFRIBLCW-IZZDOVSWSA-N
Compound name
2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)prop-1-enyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

358.14297 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 188.5
[M+Na]+ 381.13219 196.3
[M-H]- 357.13569 199.0
[M+NH4]+ 376.17679 202.4
[M+K]+ 397.10613 192.6
[M+H-H2O]+ 341.14023 181.5
[M+HCOO]- 403.14117 212.8
[M+CH3COO]- 417.15682 199.4
[M+Na-2H]- 379.11764 190.3
[M]+ 358.14242 189.4
[M]- 358.14352 189.4
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