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

14
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

literature stripe

Patent stripe

patents stripe