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 164.7
[M+Na]+ 302.11114 176.6
[M+NH4]+ 297.15574 172.1
[M+K]+ 318.08508 175.4
[M-H]- 278.11464 171.3
[M+Na-2H]- 300.09659 170.1
[M]+ 279.12137 167.9
[M]- 279.12247 167.9
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.