CID 5048406

1-(alpha,alpha-dimethylbenzyl)-4-nitrobenzene

Structural Information

Molecular Formula
C15H15NO2
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H15NO2/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(17)18/h3-11H,1-2H3
InChIKey
PLUFIEMAHLUXSZ-UHFFFAOYSA-N
Compound name
1-nitro-4-(2-phenylpropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

241.11028 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.11756 154.1
[M+Na]+ 264.09950 160.2
[M-H]- 240.10300 160.9
[M+NH4]+ 259.14410 170.6
[M+K]+ 280.07344 152.9
[M+H-H2O]+ 224.10754 151.6
[M+HCOO]- 286.10848 177.7
[M+CH3COO]- 300.12413 188.0
[M+Na-2H]- 262.08495 162.7
[M]+ 241.10973 152.4
[M]- 241.11083 152.4
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