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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.