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]+ 218.09241 145.9
[M+Na]+ 240.07435 154.0
[M-H]- 216.07785 150.7
[M+NH4]+ 235.11895 162.7
[M+K]+ 256.04829 147.1
[M+H-H2O]+ 200.08239 142.3
[M+HCOO]- 262.08333 170.6
[M+CH3COO]- 276.09898 182.0
[M+Na-2H]- 238.05980 153.2
[M]+ 217.08458 145.1
[M]- 217.08568 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