CID 15857

2,4-dinitro-n-(3-(trifluoromethyl)phenyl)aniline

Structural Information

Molecular Formula
C13H8F3N3O4
SMILES
C1=CC(=CC(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H8F3N3O4/c14-13(15,16)8-2-1-3-9(6-8)17-11-5-4-10(18(20)21)7-12(11)19(22)23/h1-7,17H
InChIKey
YXUQXJASUOZRHT-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-[3-(trifluoromethyl)phenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0467 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.05398 163.6
[M+Na]+ 350.03592 169.4
[M-H]- 326.03942 166.7
[M+NH4]+ 345.08052 174.9
[M+K]+ 366.00986 157.6
[M+H-H2O]+ 310.04396 162.3
[M+HCOO]- 372.04490 185.7
[M+CH3COO]- 386.06055 198.5
[M+Na-2H]- 348.02137 172.6
[M]+ 327.04615 156.4
[M]- 327.04725 156.4
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.