CID 33796

Brn 1891685

Structural Information

Molecular Formula
C16H16Cl2O4
SMILES
C1CCC(C1)C2CC3=CC(=C(C(=C3C2=O)Cl)Cl)OCC(=O)O
InChI
InChI=1S/C16H16Cl2O4/c17-14-11(22-7-12(19)20)6-9-5-10(8-3-1-2-4-8)16(21)13(9)15(14)18/h6,8,10H,1-5,7H2,(H,19,20)
InChIKey
INRKFTFXAPGJST-UHFFFAOYSA-N
Compound name
2-[(6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

342.04257 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.04985 178.6
[M+Na]+ 365.03179 187.6
[M-H]- 341.03529 184.6
[M+NH4]+ 360.07639 197.5
[M+K]+ 381.00573 181.1
[M+H-H2O]+ 325.03983 174.8
[M+HCOO]- 387.04077 188.2
[M+CH3COO]- 401.05642 205.6
[M+Na-2H]- 363.01724 174.5
[M]+ 342.04202 181.6
[M]- 342.04312 181.6
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