CID 3010568

Chembl167417

Structural Information

Molecular Formula
C16H14N4S
SMILES
C1=CC(=CC(=C1)C(=N)N)C2=CC3=C(S2)C=CC(=C3)C(=N)N
InChI
InChI=1S/C16H14N4S/c17-15(18)10-3-1-2-9(6-10)14-8-12-7-11(16(19)20)4-5-13(12)21-14/h1-8H,(H3,17,18)(H3,19,20)
InChIKey
QWZYHGLZTZLLIR-UHFFFAOYSA-N
Compound name
2-(3-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.0939 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10118 164.0
[M+Na]+ 317.08312 171.8
[M-H]- 293.08662 171.5
[M+NH4]+ 312.12772 181.1
[M+K]+ 333.05706 165.2
[M+H-H2O]+ 277.09116 156.9
[M+HCOO]- 339.09210 185.6
[M+CH3COO]- 353.10775 175.4
[M+Na-2H]- 315.06857 166.4
[M]+ 294.09335 161.5
[M]- 294.09445 161.5
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.