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

9
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

literature stripe

Patent stripe

patents stripe