CID 462519

(isoquinolylthiophenylylmethyl)imidazole

Structural Information

Molecular Formula
C17H13N3S
SMILES
C1=CC=C2C(=C1)C=CN=C2C(C3=CC=CS3)N4C=CN=C4
InChI
InChI=1S/C17H13N3S/c1-2-5-14-13(4-1)7-8-19-16(14)17(15-6-3-11-21-15)20-10-9-18-12-20/h1-12,17H
InChIKey
OWGKUCZEJJXGPQ-UHFFFAOYSA-N
Compound name
1-[imidazol-1-yl(thiophen-2-yl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.083 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.09028 164.7
[M+Na]+ 314.07222 175.8
[M-H]- 290.07572 173.0
[M+NH4]+ 309.11682 181.4
[M+K]+ 330.04616 169.9
[M+H-H2O]+ 274.08026 156.3
[M+HCOO]- 336.08120 183.0
[M+CH3COO]- 350.09685 177.2
[M+Na-2H]- 312.05767 166.8
[M]+ 291.08245 168.4
[M]- 291.08355 168.4
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.