CID 360506

Nsc622640

Structural Information

Molecular Formula
C8H4F3N3O5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H4F3N3O5/c9-8(10,11)3-1-4(13(16)17)6(7(12)15)5(2-3)14(18)19/h1-2H,(H2,12,15)
InChIKey
FLLULEVATOIQCT-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.0103 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.01758 147.1
[M+Na]+ 301.99952 154.3
[M-H]- 278.00302 147.2
[M+NH4]+ 297.04412 160.4
[M+K]+ 317.97346 144.3
[M+H-H2O]+ 262.00756 147.8
[M+HCOO]- 324.00850 168.6
[M+CH3COO]- 338.02415 188.5
[M+Na-2H]- 299.98497 154.4
[M]+ 279.00975 139.4
[M]- 279.01085 139.4
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

No patent data available for this compound.