CID 9969646

Chembl395407

Structural Information

Molecular Formula
C22H22N4O2
SMILES
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C22H22N4O2/c23-21(24)13-5-7-19-15(9-13)11-17(27-19)3-1-2-4-18-12-16-10-14(22(25)26)6-8-20(16)28-18/h5-12H,1-4H2,(H3,23,24)(H3,25,26)
InChIKey
QHINHDSHVBPASN-UHFFFAOYSA-N
Compound name
2-[4-(5-carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

374.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 191.6
[M+Na]+ 397.16352 199.0
[M-H]- 373.16702 201.8
[M+NH4]+ 392.20812 204.9
[M+K]+ 413.13746 195.0
[M+H-H2O]+ 357.17156 184.2
[M+HCOO]- 419.17250 216.4
[M+CH3COO]- 433.18815 202.2
[M+Na-2H]- 395.14897 194.2
[M]+ 374.17375 194.1
[M]- 374.17485 194.1
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