CID 511594

1-[1-(1-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethyl]imidazole

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CN1C=CC=C1C(CC2=CC=C(C=C2)[N+](=O)[O-])N3C=CN=C3
InChI
InChI=1S/C16H16N4O2/c1-18-9-2-3-15(18)16(19-10-8-17-12-19)11-13-4-6-14(7-5-13)20(21)22/h2-10,12,16H,11H2,1H3
InChIKey
LQQBTBLTAIEXLC-UHFFFAOYSA-N
Compound name
1-[1-(1-methylpyrrol-2-yl)-2-(4-nitrophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12732 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 166.8
[M+Na]+ 319.11654 173.9
[M-H]- 295.12004 174.0
[M+NH4]+ 314.16114 180.2
[M+K]+ 335.09048 165.9
[M+H-H2O]+ 279.12458 161.2
[M+HCOO]- 341.12552 190.8
[M+CH3COO]- 355.14117 196.5
[M+Na-2H]- 317.10199 171.2
[M]+ 296.12677 167.0
[M]- 296.12787 167.0
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.