CID 20711134

1-[(4-methylphenyl)methyl]-4-nitro-1h-imidazole

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=CC=C(C=C1)CN2C=C(N=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O2/c1-9-2-4-10(5-3-9)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3
InChIKey
FODVRWXXURQQGO-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.08513 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 145.9
[M+Na]+ 240.074348 154.0
[M-H]- 216.077854 150.7
[M+NH4]+ 235.118953 162.7
[M+K]+ 256.048288 147.1
[M+H-H2O]+ 200.082390 142.3
[M+HCOO]- 262.083331 170.6
[M+CH3COO]- 276.098981 182.0
[M+Na-2H]- 238.059796 153.2
[M]+ 217.08458142 145.1
[M]- 217.08567858 145.1
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

patents stripe