CID 439118

Chembl167623

Structural Information

Molecular Formula
C17H15N5O2
SMILES
C1=CC(=CC=C1C(=N)N)NC(=O)C2=CC3=C(O2)C=CC(=C3)C(=N)N
InChI
InChI=1S/C17H15N5O2/c18-15(19)9-1-4-12(5-2-9)22-17(23)14-8-11-7-10(16(20)21)3-6-13(11)24-14/h1-8H,(H3,18,19)(H3,20,21)(H,22,23)
InChIKey
FZCXJPKKCJYROY-UHFFFAOYSA-N
Compound name
5-carbamimidoyl-N-(4-carbamimidoylphenyl)-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.1226 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12988 174.2
[M+Na]+ 344.11182 180.0
[M-H]- 320.11532 182.6
[M+NH4]+ 339.15642 187.5
[M+K]+ 360.08576 176.8
[M+H-H2O]+ 304.11986 165.8
[M+HCOO]- 366.12080 200.2
[M+CH3COO]- 380.13645 221.2
[M+Na-2H]- 342.09727 177.8
[M]+ 321.12205 170.8
[M]- 321.12315 170.8
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.