CID 360494

Nsc622628

Structural Information

Molecular Formula
C8H3F3N2O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H3F3N2O6/c9-8(10,11)3-1-4(12(16)17)6(7(14)15)5(2-3)13(18)19/h1-2H,(H,14,15)
InChIKey
GNFOSJATUOBGKN-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.99432 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.00160 146.8
[M+Na]+ 302.98354 154.3
[M-H]- 278.98704 146.1
[M+NH4]+ 298.02814 164.7
[M+K]+ 318.95748 144.4
[M+H-H2O]+ 262.99158 148.0
[M+HCOO]- 324.99252 179.2
[M+CH3COO]- 339.00817 184.0
[M+Na-2H]- 300.96899 154.5
[M]+ 279.99377 140.4
[M]- 279.99487 140.4
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.