CID 163092

Ai3-29679

Structural Information

Molecular Formula
C15H9F6N3O4
SMILES
CN(C1=CC=CC(=C1)C(F)(F)F)C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C15H9F6N3O4/c1-22(9-4-2-3-8(5-9)14(16,17)18)13-11(15(19,20)21)6-10(23(25)26)7-12(13)24(27)28/h2-7H,1H3
InChIKey
VEJXGLBGSIIHPR-UHFFFAOYSA-N
Compound name
N-methyl-2,4-dinitro-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

409.0497 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05698 178.2
[M+Na]+ 432.03892 184.8
[M-H]- 408.04242 179.0
[M+NH4]+ 427.08352 187.0
[M+K]+ 448.01286 173.5
[M+H-H2O]+ 392.04696 174.4
[M+HCOO]- 454.04790 195.4
[M+CH3COO]- 468.06355 216.4
[M+Na-2H]- 430.02437 185.2
[M]+ 409.04915 168.9
[M]- 409.05025 168.9
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

patents stripe