CID 5183289

N-picryl-alpha,alpha,alpha-trifluoro-m-toluidine

Structural Information

Molecular Formula
C13H7F3N4O6
SMILES
C1=CC(=CC(=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H7F3N4O6/c14-13(15,16)7-2-1-3-8(4-7)17-12-10(19(23)24)5-9(18(21)22)6-11(12)20(25)26/h1-6,17H
InChIKey
MJGBRCNTJMOLMM-UHFFFAOYSA-N
Compound name
2,4,6-trinitro-N-[3-(trifluoromethyl)phenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.03177 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.03905 182.3
[M+Na]+ 395.02099 186.9
[M+NH4]+ 390.06559 189.9
[M+K]+ 410.99493 194.6
[M-H]- 371.02449 179.7
[M+Na-2H]- 393.00644 180.0
[M]+ 372.03122 184.1
[M]- 372.03232 184.1
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