CID 5478793

Chembl436050

Structural Information

Molecular Formula
C20H18N4O
SMILES
C1=CC(=CC=C1/C=C/C=C/C2=CC3=C(O2)C=CC(=C3)C(=N)N)C(=N)N
InChI
InChI=1S/C20H18N4O/c21-19(22)14-7-5-13(6-8-14)3-1-2-4-17-12-16-11-15(20(23)24)9-10-18(16)25-17/h1-12H,(H3,21,22)(H3,23,24)/b3-1+,4-2+
InChIKey
YXKRBIDJQNFLQU-ZPUQHVIOSA-N
Compound name
2-[(1E,3E)-4-(4-carbamimidoylphenyl)buta-1,3-dienyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

330.14807 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 181.0
[M+Na]+ 353.13729 187.2
[M-H]- 329.14079 188.7
[M+NH4]+ 348.18189 194.4
[M+K]+ 369.11123 181.1
[M+H-H2O]+ 313.14533 172.6
[M+HCOO]- 375.14627 206.0
[M+CH3COO]- 389.16192 219.9
[M+Na-2H]- 351.12274 183.3
[M]+ 330.14752 177.6
[M]- 330.14862 177.6
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