CID 5478771

Chembl166661

Structural Information

Molecular Formula
C20H16N4OS
SMILES
C1=CC2=C(C=C1C(=N)N)C=C(O2)/C=C/C3=CC4=C(S3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C20H16N4OS/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10H,(H3,21,22)(H3,23,24)/b4-3+
InChIKey
DYIAXKXZIHLOAU-ONEGZZNKSA-N
Compound name
2-[(E)-2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

360.1045 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11178 183.6
[M+Na]+ 383.09372 193.1
[M-H]- 359.09722 193.6
[M+NH4]+ 378.13832 199.9
[M+K]+ 399.06766 186.8
[M+H-H2O]+ 343.10176 177.5
[M+HCOO]- 405.10270 205.5
[M+CH3COO]- 419.11835 195.0
[M+Na-2H]- 381.07917 185.6
[M]+ 360.10395 185.6
[M]- 360.10505 185.6
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