CID 162090

5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl acetate

Structural Information

Molecular Formula
C15H9ClF3NO5
SMILES
CC(=O)OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H9ClF3NO5/c1-8(21)24-14-7-10(3-4-12(14)20(22)23)25-13-5-2-9(6-11(13)16)15(17,18)19/h2-7H,1H3
InChIKey
PSWSPFSDVZVVDC-UHFFFAOYSA-N
Compound name
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

375.01215 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01943 175.2
[M+Na]+ 398.00137 184.1
[M-H]- 374.00487 178.6
[M+NH4]+ 393.04597 187.4
[M+K]+ 413.97531 175.9
[M+H-H2O]+ 358.00941 170.7
[M+HCOO]- 420.01035 190.8
[M+CH3COO]- 434.02600 207.8
[M+Na-2H]- 395.98682 179.3
[M]+ 375.01160 176.3
[M]- 375.01270 176.3
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

patents stripe