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

1
Patents

248.05455 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06183 152.9
[M+Na]+ 271.04377 159.0
[M-H]- 247.04727 157.6
[M+NH4]+ 266.08837 166.6
[M+K]+ 287.01771 148.6
[M+H-H2O]+ 231.05181 153.1
[M+HCOO]- 293.05275 177.8
[M+CH3COO]- 307.06840 181.8
[M+Na-2H]- 269.02922 162.2
[M]+ 248.05400 149.7
[M]- 248.05510 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