CID 11244461

Chembl239752

Structural Information

Molecular Formula
C19H16N4O2
SMILES
C1=CC(=C2C=C(OC2=C1)CC3=CC4=C(C=CC=C4O3)C(=N)N)C(=N)N
InChI
InChI=1S/C19H16N4O2/c20-18(21)12-3-1-5-16-14(12)8-10(24-16)7-11-9-15-13(19(22)23)4-2-6-17(15)25-11/h1-6,8-9H,7H2,(H3,20,21)(H3,22,23)
InChIKey
FHXIQZAJYNPMGW-UHFFFAOYSA-N
Compound name
2-[(4-carbamimidoyl-1-benzofuran-2-yl)methyl]-1-benzofuran-4-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

332.12732 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 177.9
[M+Na]+ 355.11654 186.7
[M-H]- 331.12004 188.7
[M+NH4]+ 350.16114 193.0
[M+K]+ 371.09048 183.3
[M+H-H2O]+ 315.12458 171.1
[M+HCOO]- 377.12552 203.8
[M+CH3COO]- 391.14117 189.9
[M+Na-2H]- 353.10199 182.1
[M]+ 332.12677 179.6
[M]- 332.12787 179.6
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