CID 11187537

Chembl395406

Structural Information

Molecular Formula
C21H20N4O2
SMILES
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C21H20N4O2/c22-20(23)12-4-6-18-14(8-12)10-16(26-18)2-1-3-17-11-15-9-13(21(24)25)5-7-19(15)27-17/h4-11H,1-3H2,(H3,22,23)(H3,24,25)
InChIKey
CKJSCALCKBEFRW-UHFFFAOYSA-N
Compound name
2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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 187.0
[M+Na]+ 383.14785 194.9
[M-H]- 359.15135 197.4
[M+NH4]+ 378.19245 201.0
[M+K]+ 399.12179 191.1
[M+H-H2O]+ 343.15589 179.8
[M+HCOO]- 405.15683 212.3
[M+CH3COO]- 419.17248 198.1
[M+Na-2H]- 381.13330 190.2
[M]+ 360.15808 189.3
[M]- 360.15918 189.3
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.