CID 171607

N-(2,4-difluorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C13H6F5N3O4
SMILES
C1=CC(=C(C=C1F)F)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H6F5N3O4/c14-6-1-2-10(9(15)3-6)19-12-8(13(16,17)18)4-7(20(22)23)5-11(12)21(24)25/h1-5,19H
InChIKey
KANFZLLPWYJEMP-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.02783 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.03511 168.3
[M+Na]+ 386.01705 175.9
[M-H]- 362.02055 169.4
[M+NH4]+ 381.06165 178.6
[M+K]+ 401.99099 163.4
[M+H-H2O]+ 346.02509 165.4
[M+HCOO]- 408.02603 188.2
[M+CH3COO]- 422.04168 206.2
[M+Na-2H]- 384.00250 175.0
[M]+ 363.02728 159.6
[M]- 363.02838 159.6
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

patents stripe