CID 53672

Fluoroglycofen-ethyl

Structural Information

Molecular Formula
C18H13ClF3NO7
SMILES
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3
InChIKey
IPPAUTOBDWNELX-UHFFFAOYSA-N
Compound name
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

14099
Patents

447.03326 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04054 186.0
[M+Na]+ 470.02248 195.3
[M+NH4]+ 465.06708 188.3
[M+K]+ 485.99642 194.2
[M-H]- 446.02598 183.7
[M+Na-2H]- 468.00793 189.1
[M]+ 447.03271 186.4
[M]- 447.03381 186.4
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