CID 464186

2,4-dinitro-n-(4-octoxyphenyl)aniline

Structural Information

Molecular Formula
C20H25N3O5
SMILES
CCCCCCCCOC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H25N3O5/c1-2-3-4-5-6-7-14-28-18-11-8-16(9-12-18)21-19-13-10-17(22(24)25)15-20(19)23(26)27/h8-13,15,21H,2-7,14H2,1H3
InChIKey
KOWLEPLRQVMMOF-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-(4-octoxyphenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.1794 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18668 195.4
[M+Na]+ 410.16862 197.0
[M-H]- 386.17212 200.7
[M+NH4]+ 405.21322 204.0
[M+K]+ 426.14256 185.1
[M+H-H2O]+ 370.17666 194.2
[M+HCOO]- 432.17760 219.6
[M+CH3COO]- 446.19325 213.7
[M+Na-2H]- 408.15407 200.6
[M]+ 387.17885 195.1
[M]- 387.17995 195.1
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.