CID 71036

1217-67-0

Structural Information

Molecular Formula
C12H12Cl2O4
SMILES
CCCC(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C12H12Cl2O4/c1-2-3-8(15)7-4-5-9(12(14)11(7)13)18-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKey
FQAYODYTZPXLRH-UHFFFAOYSA-N
Compound name
2-(4-butanoyl-2,3-dichlorophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

290.01126 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01854 155.4
[M+Na]+ 313.00048 165.0
[M-H]- 289.00398 157.8
[M+NH4]+ 308.04508 172.2
[M+K]+ 328.97442 160.1
[M+H-H2O]+ 273.00852 151.9
[M+HCOO]- 335.00946 167.5
[M+CH3COO]- 349.02511 197.7
[M+Na-2H]- 310.98593 156.4
[M]+ 290.01071 162.1
[M]- 290.01181 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.