CID 16076109

Chembl215735

Structural Information

Molecular Formula
C19H23ClO4
SMILES
COC1=C(C=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3)Cl
InChI
InChI=1S/C19H23ClO4/c1-23-17-7-6-13(10-16(17)20)8-9-19(14-4-2-3-5-14)12-15(21)11-18(22)24-19/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKey
DOUHSGTYZGUXDN-UHFFFAOYSA-N
Compound name
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

350.12848 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13576 181.9
[M+Na]+ 373.11770 188.3
[M-H]- 349.12120 191.5
[M+NH4]+ 368.16230 198.0
[M+K]+ 389.09164 184.3
[M+H-H2O]+ 333.12574 175.3
[M+HCOO]- 395.12668 195.2
[M+CH3COO]- 409.14233 209.1
[M+Na-2H]- 371.10315 181.0
[M]+ 350.12793 182.8
[M]- 350.12903 182.8
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