CID 93528

Cloquintocet-mexyl

Structural Information

Molecular Formula
C18H22ClNO3
SMILES
CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2
InChI
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
InChIKey
COYBRKAVBMYYSF-UHFFFAOYSA-N
Compound name
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

9509
Patents

335.1288 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13608 177.4
[M+Na]+ 358.11802 190.9
[M+NH4]+ 353.16262 184.7
[M+K]+ 374.09196 182.9
[M-H]- 334.12152 178.9
[M+Na-2H]- 356.10347 182.4
[M]+ 335.12825 180.0
[M]- 335.12935 180.0
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