CID 162723

2,6-dichloro-n-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-nitroaniline

Structural Information

Molecular Formula
C13H5Cl2F3N4O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H5Cl2F3N4O6/c14-7-3-6(20(23)24)4-8(15)11(7)19-12-9(21(25)26)1-5(13(16,17)18)2-10(12)22(27)28/h1-4,19H
InChIKey
SQGXOOUNYDIOCU-UHFFFAOYSA-N
Compound name
N-(2,6-dichloro-4-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.95383 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96111 188.2
[M+Na]+ 462.94305 192.5
[M+NH4]+ 457.98765 195.4
[M+K]+ 478.91699 199.5
[M-H]- 438.94655 185.7
[M+Na-2H]- 460.92850 185.4
[M]+ 439.95328 189.9
[M]- 439.95438 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.