CID 355941

Nsc610745

Structural Information

Molecular Formula
C18H15N3O4
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C=C(N=C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O4/c1-2-25-18(22)14-5-7-15(8-6-14)20-11-17(19-12-20)13-3-9-16(10-4-13)21(23)24/h3-12H,2H2,1H3
InChIKey
CVPPZTGNUVRJHE-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(4-nitrophenyl)imidazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

337.10626 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11354 177.5
[M+Na]+ 360.09548 183.7
[M-H]- 336.09898 185.3
[M+NH4]+ 355.14008 188.5
[M+K]+ 376.06942 175.7
[M+H-H2O]+ 320.10352 171.7
[M+HCOO]- 382.10446 200.4
[M+CH3COO]- 396.12011 203.4
[M+Na-2H]- 358.08093 181.8
[M]+ 337.10571 177.9
[M]- 337.10681 177.9
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

No patent data available for this compound.