CID 443048

Flumiclorac-pentyl

Structural Information

Molecular Formula
C21H23ClFNO5
SMILES
CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl
InChI
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
InChIKey
IRECWLYBCAZIJM-UHFFFAOYSA-N
Compound name
pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

13909
Patents

423.12488 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13216 197.7
[M+Na]+ 446.11410 205.6
[M-H]- 422.11760 202.3
[M+NH4]+ 441.15870 210.4
[M+K]+ 462.08804 199.9
[M+H-H2O]+ 406.12214 189.3
[M+HCOO]- 468.12308 209.4
[M+CH3COO]- 482.13873 225.7
[M+Na-2H]- 444.09955 193.7
[M]+ 423.12433 202.9
[M]- 423.12543 202.9
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