CID 2814446

Schembl12604437

Structural Information

Molecular Formula
C14H16N4O2
SMILES
C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])CN3C=CN=C3
InChI
InChI=1S/C14H16N4O2/c19-18(20)13-3-4-14(17-6-1-2-7-17)12(9-13)10-16-8-5-15-11-16/h3-5,8-9,11H,1-2,6-7,10H2
InChIKey
DYCNPDHQBILIME-UHFFFAOYSA-N
Compound name
1-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

272.12732 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.134596 161.5
[M+Na]+ 295.116538 166.8
[M-H]- 271.120044 167.7
[M+NH4]+ 290.161143 175.7
[M+K]+ 311.090478 159.5
[M+H-H2O]+ 255.124580 155.9
[M+HCOO]- 317.125521 183.0
[M+CH3COO]- 331.141171 190.7
[M+Na-2H]- 293.101986 165.1
[M]+ 272.12677142 157.5
[M]- 272.12786858 157.5
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

patents stripe