CID 41029

54197-01-2

Structural Information

Molecular Formula
C15H16Cl2O4
SMILES
CC(C)C1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C
InChI
InChI=1S/C15H16Cl2O4/c1-7(2)15(3)5-8-4-9(21-6-10(18)19)12(16)13(17)11(8)14(15)20/h4,7H,5-6H2,1-3H3,(H,18,19)
InChIKey
ICVHCELCKWOSFJ-UHFFFAOYSA-N
Compound name
2-[(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

330.04257 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04985 167.4
[M+Na]+ 353.03179 178.5
[M-H]- 329.03529 171.0
[M+NH4]+ 348.07639 187.7
[M+K]+ 369.00573 172.9
[M+H-H2O]+ 313.03983 165.5
[M+HCOO]- 375.04077 177.4
[M+CH3COO]- 389.05642 206.4
[M+Na-2H]- 351.01724 166.9
[M]+ 330.04202 174.3
[M]- 330.04312 174.3
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