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 190.5
[M+Na]+ 462.94305 194.9
[M-H]- 438.94655 191.7
[M+NH4]+ 457.98765 214.2
[M+K]+ 478.91699 179.0
[M+H-H2O]+ 422.95109 194.8
[M+HCOO]- 484.95203 228.5
[M+CH3COO]- 498.96768 211.6
[M+Na-2H]- 460.92850 197.1
[M]+ 439.95328 186.2
[M]- 439.95438 186.2
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.