CID 457012

Bzthioph ph imid deriv.

Structural Information

Molecular Formula
C18H16N2S
SMILES
C1C2=CC=CC=C2C(S1)(CN3C=CN=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2S/c1-2-7-16(8-3-1)18(13-20-11-10-19-14-20)17-9-5-4-6-15(17)12-21-18/h1-11,14H,12-13H2
InChIKey
WZLDDHRSDSYVLO-UHFFFAOYSA-N
Compound name
1-[(1-phenyl-3H-2-benzothiophen-1-yl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

292.10342 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11070 167.3
[M+Na]+ 315.09264 177.2
[M-H]- 291.09614 176.1
[M+NH4]+ 310.13724 187.2
[M+K]+ 331.06658 171.4
[M+H-H2O]+ 275.10068 159.2
[M+HCOO]- 337.10162 184.9
[M+CH3COO]- 351.11727 179.5
[M+Na-2H]- 313.07809 169.1
[M]+ 292.10287 168.9
[M]- 292.10397 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.