CID 258443

Bis(3-nitrophenyl)methane

Structural Information

Molecular Formula
C13H10N2O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O4/c16-14(17)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(18)19/h1-6,8-9H,7H2
InChIKey
PEZWBZASSSYMTG-UHFFFAOYSA-N
Compound name
1-nitro-3-[(3-nitrophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

258.06406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.071336 157.6
[M+Na]+ 281.053278 162.8
[M-H]- 257.056784 164.2
[M+NH4]+ 276.097883 171.7
[M+K]+ 297.027218 151.9
[M+H-H2O]+ 241.061320 158.6
[M+HCOO]- 303.062261 183.3
[M+CH3COO]- 317.077911 185.5
[M+Na-2H]- 279.038726 166.0
[M]+ 258.06351142 154.4
[M]- 258.06460858 154.4
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