CID 3010586

Chembl164947

Structural Information

Molecular Formula
C17H15N5OS
SMILES
C1=CC(=CC=C1C(=N)N)NC(=O)C2=CC3=C(S2)C=CC(=C3)C(=N)N
InChI
InChI=1S/C17H15N5OS/c18-15(19)9-1-4-12(5-2-9)22-17(23)14-8-11-7-10(16(20)21)3-6-13(11)24-14/h1-8H,(H3,18,19)(H3,20,21)(H,22,23)
InChIKey
PTVUEPBSVZQNED-UHFFFAOYSA-N
Compound name
5-carbamimidoyl-N-(4-carbamimidoylphenyl)-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

337.09973 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10701 174.2
[M+Na]+ 360.08895 180.1
[M-H]- 336.09245 181.3
[M+NH4]+ 355.13355 188.7
[M+K]+ 376.06289 174.4
[M+H-H2O]+ 320.09699 166.4
[M+HCOO]- 382.09793 195.5
[M+CH3COO]- 396.11358 222.0
[M+Na-2H]- 358.07440 176.1
[M]+ 337.09918 171.2
[M]- 337.10028 171.2
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.