CID 306590

N-cyclohexyl-4-methyl-2,6-dinitroaniline

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])NC2CCCCC2)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O4/c1-9-7-11(15(17)18)13(12(8-9)16(19)20)14-10-5-3-2-4-6-10/h7-8,10,14H,2-6H2,1H3
InChIKey
ITNZSTRESIXIHL-UHFFFAOYSA-N
Compound name
N-cyclohexyl-4-methyl-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

279.12192 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 162.3
[M+Na]+ 302.111138 164.7
[M-H]- 278.114644 167.9
[M+NH4]+ 297.155743 175.3
[M+K]+ 318.085078 154.2
[M+H-H2O]+ 262.119180 163.4
[M+HCOO]- 324.120121 184.8
[M+CH3COO]- 338.135771 192.1
[M+Na-2H]- 300.096586 168.3
[M]+ 279.12137142 154.8
[M]- 279.12246858 154.8
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.