CID 164591

2,6-dinitro-4-(trifluoromethyl)phenol

Structural Information

Molecular Formula
C7H3F3N2O5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
InChIKey
FXZGYEWQIGIFMC-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

47
Patents

251.9994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00668 141.4
[M+Na]+ 274.98862 149.6
[M-H]- 250.99212 140.9
[M+NH4]+ 270.03322 156.0
[M+K]+ 290.96256 139.4
[M+H-H2O]+ 234.99666 142.8
[M+HCOO]- 296.99760 162.2
[M+CH3COO]- 311.01325 179.5
[M+Na-2H]- 272.97407 150.3
[M]+ 251.99885 134.7
[M]- 251.99995 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe