CID 5143407

2,2'-dimethyl-4,4'-dinitrobibenzyl

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])CCC2=C(C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C16H16N2O4/c1-11-9-15(17(19)20)7-5-13(11)3-4-14-6-8-16(18(21)22)10-12(14)2/h5-10H,3-4H2,1-2H3
InChIKey
DUSWUNUUPHBELH-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-(2-methyl-4-nitrophenyl)ethyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 172.1
[M+Na]+ 323.10022 187.7
[M+NH4]+ 318.14482 179.7
[M+K]+ 339.07416 185.0
[M-H]- 299.10372 179.1
[M+Na-2H]- 321.08567 179.3
[M]+ 300.11045 176.3
[M]- 300.11155 176.3
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

No patent data available for this compound.