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

11
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

literature stripe

Patent stripe

patents stripe