CID 511582

1-[2-(4-nitrophenyl)-1-(2-thienyl)ethyl]imidazole

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
C1=CSC(=C1)C(CC2=CC=C(C=C2)[N+](=O)[O-])N3C=CN=C3
InChI
InChI=1S/C15H13N3O2S/c19-18(20)13-5-3-12(4-6-13)10-14(15-2-1-9-21-15)17-8-7-16-11-17/h1-9,11,14H,10H2
InChIKey
CIVMMEQJMHRECU-UHFFFAOYSA-N
Compound name
1-[2-(4-nitrophenyl)-1-thiophen-2-ylethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07285 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08013 167.2
[M+Na]+ 322.06207 174.8
[M-H]- 298.06557 175.9
[M+NH4]+ 317.10667 182.5
[M+K]+ 338.03601 166.6
[M+H-H2O]+ 282.07011 163.2
[M+HCOO]- 344.07105 188.2
[M+CH3COO]- 358.08670 193.4
[M+Na-2H]- 320.04752 169.8
[M]+ 299.07230 168.4
[M]- 299.07340 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.