CID 10071166

Dcpib

Structural Information

Molecular Formula
C22H28Cl2O4
SMILES
CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3
InChI
InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)
InChIKey
KHKGTPJPBOQECW-UHFFFAOYSA-N
Compound name
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

91
Patents

426.13647 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14375 203.4
[M+Na]+ 449.12569 210.9
[M-H]- 425.12919 208.7
[M+NH4]+ 444.17029 221.0
[M+K]+ 465.09963 203.1
[M+H-H2O]+ 409.13373 199.4
[M+HCOO]- 471.13467 211.1
[M+CH3COO]- 485.15032 222.3
[M+Na-2H]- 447.11114 197.8
[M]+ 426.13592 208.7
[M]- 426.13702 208.7
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