CID 3010579

Chembl165481

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CC(CC1=CC2=C(O1)C=CC(=C2)C(=N)N)C3=CC4=C(O3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C21H20N4O2/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/h2-5,7-11H,6H2,1H3,(H3,22,23)(H3,24,25)
InChIKey
DOAHKSNQBVGBLZ-UHFFFAOYSA-N
Compound name
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.15863 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 188.6
[M+Na]+ 383.14785 196.1
[M-H]- 359.15135 199.1
[M+NH4]+ 378.19245 202.5
[M+K]+ 399.12179 193.0
[M+H-H2O]+ 343.15589 181.6
[M+HCOO]- 405.15683 212.8
[M+CH3COO]- 419.17248 199.5
[M+Na-2H]- 381.13330 190.5
[M]+ 360.15808 190.3
[M]- 360.15918 190.3
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

No patent data available for this compound.