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]+ 280.12920 162.3
[M+Na]+ 302.11114 164.7
[M-H]- 278.11464 167.9
[M+NH4]+ 297.15574 175.3
[M+K]+ 318.08508 154.2
[M+H-H2O]+ 262.11918 163.4
[M+HCOO]- 324.12012 184.8
[M+CH3COO]- 338.13577 192.1
[M+Na-2H]- 300.09659 168.3
[M]+ 279.12137 154.8
[M]- 279.12247 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.