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 173.0
[M+Na]+ 395.02099 176.9
[M-H]- 371.02449 175.7
[M+NH4]+ 390.06559 204.2
[M+K]+ 410.99493 162.0
[M+H-H2O]+ 355.02903 175.0
[M+HCOO]- 417.02997 219.8
[M+CH3COO]- 431.04562 202.2
[M+Na-2H]- 393.00644 183.0
[M]+ 372.03122 164.3
[M]- 372.03232 164.3
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