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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.