CID 3086038

1-methyl-2-nitro-4-[(4-nitrophenyl)methyl]benzene

Structural Information

Molecular Formula
C14H12N2O4
SMILES
CC1=C(C=C(C=C1)CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4/c1-10-2-3-12(9-14(10)16(19)20)8-11-4-6-13(7-5-11)15(17)18/h2-7,9H,8H2,1H3
InChIKey
CGQSTTINOGWALD-UHFFFAOYSA-N
Compound name
1-methyl-2-nitro-4-[(4-nitrophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

272.0797 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 162.1
[M+Na]+ 295.06892 167.8
[M-H]- 271.07242 168.9
[M+NH4]+ 290.11352 176.0
[M+K]+ 311.04286 156.7
[M+H-H2O]+ 255.07696 163.1
[M+HCOO]- 317.07790 187.4
[M+CH3COO]- 331.09355 189.5
[M+Na-2H]- 293.05437 169.5
[M]+ 272.07915 159.6
[M]- 272.08025 159.6
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