CID 5478772

Chembl353287

Structural Information

Molecular Formula
C20H16N4S2
SMILES
C1=CC2=C(C=C1C(=N)N)C=C(S2)/C=C/C3=CC4=C(S3)C=CC(=C4)C(=N)N
InChI
InChI=1S/C20H16N4S2/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
BTIGJFRLBZIZPM-ONEGZZNKSA-N
Compound name
2-[(E)-2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethenyl]-1-benzothiophene-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.08163 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08891 183.4
[M+Na]+ 399.07085 193.3
[M-H]- 375.07435 191.8
[M+NH4]+ 394.11545 200.6
[M+K]+ 415.04479 184.5
[M+H-H2O]+ 359.07889 178.0
[M+HCOO]- 421.07983 200.3
[M+CH3COO]- 435.09548 194.0
[M+Na-2H]- 397.05630 184.8
[M]+ 376.08108 185.0
[M]- 376.08218 185.0
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

No patent data available for this compound.