CID 294860

16733-28-1

Structural Information

Molecular Formula
C17H14Cl4O4
SMILES
CC(CCC(=O)O)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl
InChI
InChI=1S/C17H14Cl4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)
InChIKey
RXARJPRVMJJOJO-UHFFFAOYSA-N
Compound name
4,4-bis(3,5-dichloro-4-hydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

421.96463 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.97191 192.6
[M+Na]+ 444.95385 206.7
[M+NH4]+ 439.99845 198.5
[M+K]+ 460.92779 199.5
[M-H]- 420.95735 193.3
[M+Na-2H]- 442.93930 196.9
[M]+ 421.96408 195.9
[M]- 421.96518 195.9
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