CID 18541395

2-nitro-1-(2-trifluoromethoxyphenyl)ethanone

Structural Information

Molecular Formula
C9H6F3NO4
SMILES
C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])OC(F)(F)F
InChI
InChI=1S/C9H6F3NO4/c10-9(11,12)17-8-4-2-1-3-6(8)7(14)5-13(15)16/h1-4H,5H2
InChIKey
YATRFQSUJUXJHD-UHFFFAOYSA-N
Compound name
2-nitro-1-[2-(trifluoromethoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

249.02489 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.03217 144.6
[M+Na]+ 272.01411 152.3
[M-H]- 248.01761 144.7
[M+NH4]+ 267.05871 160.9
[M+K]+ 287.98805 146.7
[M+H-H2O]+ 232.02215 141.0
[M+HCOO]- 294.02309 165.4
[M+CH3COO]- 308.03874 185.4
[M+Na-2H]- 269.99956 151.5
[M]+ 249.02434 141.2
[M]- 249.02544 141.2
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.