CID 511590

1h-imidazole, 1-[1-(5-methyl-2-thienyl)-2-(4-nitrophenyl)ethyl]-

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CC1=CC=C(S1)C(CC2=CC=C(C=C2)[N+](=O)[O-])N3C=CN=C3
InChI
InChI=1S/C16H15N3O2S/c1-12-2-7-16(22-12)15(18-9-8-17-11-18)10-13-3-5-14(6-4-13)19(20)21/h2-9,11,15H,10H2,1H3
InChIKey
PPOVOHFUTJOZCD-UHFFFAOYSA-N
Compound name
1-[1-(5-methylthiophen-2-yl)-2-(4-nitrophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 171.9
[M+Na]+ 336.07772 179.8
[M-H]- 312.08122 180.7
[M+NH4]+ 331.12232 186.9
[M+K]+ 352.05166 171.3
[M+H-H2O]+ 296.08576 167.9
[M+HCOO]- 358.08670 192.4
[M+CH3COO]- 372.10235 197.3
[M+Na-2H]- 334.06317 173.3
[M]+ 313.08795 173.8
[M]- 313.08905 173.8
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.