CID 5478790

Chembl168187

Structural Information

Molecular Formula
C18H16N4O
SMILES
C1=CC(=CC=C1/C=C/C2=CC3=C(O2)C=CC(=C3)C(=N)N)C(=N)N
InChI
InChI=1S/C18H16N4O/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-10H,(H3,19,20)(H3,21,22)/b7-3+
InChIKey
TYBMRLWOUJXHJZ-XVNBXDOJSA-N
Compound name
2-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

304.13242 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13970 172.3
[M+Na]+ 327.12164 179.2
[M-H]- 303.12514 180.4
[M+NH4]+ 322.16624 186.9
[M+K]+ 343.09558 174.0
[M+H-H2O]+ 287.12968 164.3
[M+HCOO]- 349.13062 197.9
[M+CH3COO]- 363.14627 215.2
[M+Na-2H]- 325.10709 175.8
[M]+ 304.13187 169.1
[M]- 304.13297 169.1
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