CID 148712

3,5-dimethyl-4-nitro-1,1'-biphenyl

Structural Information

Molecular Formula
C14H13NO2
SMILES
CC1=CC(=CC(=C1[N+](=O)[O-])C)C2=CC=CC=C2
InChI
InChI=1S/C14H13NO2/c1-10-8-13(12-6-4-3-5-7-12)9-11(2)14(10)15(16)17/h3-9H,1-2H3
InChIKey
AWZXPCPKJAORSZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2-nitro-5-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.09464 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.101916 149.4
[M+Na]+ 250.083858 157.3
[M-H]- 226.087364 156.7
[M+NH4]+ 245.128463 166.9
[M+K]+ 266.057798 149.9
[M+H-H2O]+ 210.091900 146.9
[M+HCOO]- 272.092841 174.8
[M+CH3COO]- 286.108491 186.9
[M+Na-2H]- 248.069306 156.1
[M]+ 227.09409142 148.6
[M]- 227.09518858 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.