CID 62276

Lactofen

Structural Information

Molecular Formula
C19H15ClF3NO7
SMILES
CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
InChIKey
CONWAEURSVPLRM-UHFFFAOYSA-N
Compound name
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

41
References

28959
Patents

461.04892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.056196 195.5
[M+Na]+ 484.038138 201.9
[M-H]- 460.041644 198.4
[M+NH4]+ 479.082743 203.7
[M+K]+ 500.012078 195.0
[M+H-H2O]+ 444.046180 190.4
[M+HCOO]- 506.047121 208.4
[M+CH3COO]- 520.062771 223.6
[M+Na-2H]- 482.023586 196.3
[M]+ 461.04837142 198.8
[M]- 461.04946858 198.8
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