CID 3016152

2,6-dimethyl-4-(3-nitrophenyl)pyridine

Structural Information

Molecular Formula
C13H12N2O2
SMILES
CC1=CC(=CC(=N1)C)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O2/c1-9-6-12(7-10(2)14-9)11-4-3-5-13(8-11)15(16)17/h3-8H,1-2H3
InChIKey
FTWIJYIVFAWSLZ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(3-nitrophenyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.08987 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 149.0
[M+Na]+ 251.079088 157.4
[M-H]- 227.082594 155.2
[M+NH4]+ 246.123693 165.2
[M+K]+ 267.053028 149.9
[M+H-H2O]+ 211.087130 145.7
[M+HCOO]- 273.088071 173.5
[M+CH3COO]- 287.103721 186.5
[M+Na-2H]- 249.064536 156.6
[M]+ 228.08932142 148.3
[M]- 228.09041858 148.3
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

patents stripe