CID 3667

Iaa-94

Structural Information

Molecular Formula
C17H18Cl2O4
SMILES
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
InChI
InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
InChIKey
RNOJGTHBMJBOSP-UHFFFAOYSA-N
Compound name
2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

110
References

122
Patents

356.05823 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06551 174.8
[M+Na]+ 379.04745 185.7
[M+NH4]+ 374.09205 183.8
[M+K]+ 395.02139 181.0
[M-H]- 355.05095 176.4
[M+Na-2H]- 377.03290 178.5
[M]+ 356.05768 177.3
[M]- 356.05878 177.3
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