CID 2737131

2,4-dinitro(trifluoromethoxy)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

251.9994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.006676 142.8
[M+Na]+ 274.988618 150.5
[M-H]- 250.992124 143.3
[M+NH4]+ 270.033223 157.8
[M+K]+ 290.962558 141.2
[M+H-H2O]+ 234.996660 143.7
[M+HCOO]- 296.997601 165.1
[M+CH3COO]- 311.013251 181.3
[M+Na-2H]- 272.974066 152.5
[M]+ 251.99885142 137.5
[M]- 251.99994858 137.5
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