CID 69569

4-nitrophenyl trifluoroacetate

Structural Information

Molecular Formula
C8H4F3NO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)C(F)(F)F
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
InChIKey
JFOIBTLTZWOAIC-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

626
Patents

235.00925 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.016526 139.8
[M+Na]+ 257.998468 148.0
[M-H]- 234.001974 140.1
[M+NH4]+ 253.043073 156.7
[M+K]+ 273.972408 142.7
[M+H-H2O]+ 218.006510 136.4
[M+HCOO]- 280.007451 160.9
[M+CH3COO]- 294.023101 181.6
[M+Na-2H]- 255.983916 147.2
[M]+ 235.00870142 136.0
[M]- 235.00979858 136.0
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