CID 1490

18625-12-2

Structural Information

Molecular Formula
C11H12Cl2O3
SMILES
COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKey
NKXSNMCGZZWMMW-UHFFFAOYSA-N
Compound name
methyl 4-(2,4-dichlorophenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

10
Patents

262.01636 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.023636 151.1
[M+Na]+ 285.005578 160.7
[M-H]- 261.009084 154.4
[M+NH4]+ 280.050183 169.6
[M+K]+ 300.979518 156.3
[M+H-H2O]+ 245.013620 147.0
[M+HCOO]- 307.014561 165.4
[M+CH3COO]- 321.030211 193.3
[M+Na-2H]- 282.991026 154.7
[M]+ 262.01581142 158.5
[M]- 262.01690858 158.5
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