CID 53600

77234-68-5

Structural Information

Molecular Formula
C11H9N3O3
SMILES
C1=CC(=CC=C1C(=O)CN2C=CN=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
InChIKey
SBPGWXSTCFNGPY-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

24
Patents

231.06439 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.071666 148.1
[M+Na]+ 254.053608 155.0
[M-H]- 230.057114 152.6
[M+NH4]+ 249.098213 163.6
[M+K]+ 270.027548 148.5
[M+H-H2O]+ 214.061650 144.1
[M+HCOO]- 276.062591 172.1
[M+CH3COO]- 290.078241 182.7
[M+Na-2H]- 252.039056 154.9
[M]+ 231.06384142 146.8
[M]- 231.06493858 146.8
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