CID 100456

10598-82-0

Structural Information

Molecular Formula
C10H8N4O4
SMILES
C1=CC(=CC=C1CN2C=CN=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H8N4O4/c15-13(16)9-3-1-8(2-4-9)7-12-6-5-11-10(12)14(17)18/h1-6H,7H2
InChIKey
RWPFPGHZOBMJRL-UHFFFAOYSA-N
Compound name
2-nitro-1-[(4-nitrophenyl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.05455 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.061826 152.9
[M+Na]+ 271.043768 159.0
[M-H]- 247.047274 157.6
[M+NH4]+ 266.088373 166.6
[M+K]+ 287.017708 148.6
[M+H-H2O]+ 231.051810 153.1
[M+HCOO]- 293.052751 177.8
[M+CH3COO]- 307.068401 181.8
[M+Na-2H]- 269.029216 162.2
[M]+ 248.05400142 149.7
[M]- 248.05509858 149.7
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