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

literature stripe

Patent stripe

patents stripe