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

14
Patents

272.0797 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.086976 162.1
[M+Na]+ 295.068918 167.8
[M-H]- 271.072424 168.9
[M+NH4]+ 290.113523 176.0
[M+K]+ 311.042858 156.7
[M+H-H2O]+ 255.076960 163.1
[M+HCOO]- 317.077901 187.4
[M+CH3COO]- 331.093551 189.5
[M+Na-2H]- 293.054366 169.5
[M]+ 272.07915142 159.6
[M]- 272.08024858 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