CID 15753

1817-74-9

Structural Information

Molecular Formula
C13H10N2O4
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2
InChIKey
GLBZQZXDUTUCGK-UHFFFAOYSA-N
Compound name
1-nitro-4-[(4-nitrophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3264
Patents

258.06406 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07134 158.4
[M+Na]+ 281.05328 173.9
[M+NH4]+ 276.09788 166.5
[M+K]+ 297.02722 171.5
[M-H]- 257.05678 165.3
[M+Na-2H]- 279.03873 166.9
[M]+ 258.06351 162.4
[M]- 258.06461 162.4
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