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]+ 314.095776 171.9
[M+Na]+ 336.077718 179.8
[M-H]- 312.081224 180.7
[M+NH4]+ 331.122323 186.9
[M+K]+ 352.051658 171.3
[M+H-H2O]+ 296.085760 167.9
[M+HCOO]- 358.086701 192.4
[M+CH3COO]- 372.102351 197.3
[M+Na-2H]- 334.063166 173.3
[M]+ 313.08795142 173.8
[M]- 313.08904858 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.