CID 5478789

Chembl352988

Structural Information

Molecular Formula
C22H18N4O2
SMILES
C1=CC2=C(C=C(O2)/C=C/C=C/C3=CC4=C(O3)C=CC(=C4)C(=N)N)C=C1C(=N)N
InChI
InChI=1S/C22H18N4O2/c23-21(24)13-5-7-19-15(9-13)11-17(27-19)3-1-2-4-18-12-16-10-14(22(25)26)6-8-20(16)28-18/h1-12H,(H3,23,24)(H3,25,26)/b3-1+,4-2+
InChIKey
XPVCJOTUAVNCMD-ZPUQHVIOSA-N
Compound name
2-[(1E,3E)-4-(5-carbamimidoyl-1-benzofuran-2-yl)buta-1,3-dienyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

370.14297 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15025 191.3
[M+Na]+ 393.13219 199.5
[M-H]- 369.13569 201.6
[M+NH4]+ 388.17679 204.8
[M+K]+ 409.10613 194.3
[M+H-H2O]+ 353.14023 184.1
[M+HCOO]- 415.14117 216.5
[M+CH3COO]- 429.15682 202.0
[M+Na-2H]- 391.11764 193.8
[M]+ 370.14242 192.3
[M]- 370.14352 192.3
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