CID 294860

4,4-bis-(3,5-dichloro-4-hydroxyphenyl)-valeric acid

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 181.9
[M+Na]+ 444.95385 191.7
[M-H]- 420.95735 182.9
[M+NH4]+ 439.99845 192.6
[M+K]+ 460.92779 184.8
[M+H-H2O]+ 404.96189 179.3
[M+HCOO]- 466.96283 179.5
[M+CH3COO]- 480.97848 217.4
[M+Na-2H]- 442.93930 180.1
[M]+ 421.96408 186.2
[M]- 421.96518 186.2
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

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