CID 40055

51550-64-2

Structural Information

Molecular Formula
C14H18Cl2O3
SMILES
CC(C)COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C14H18Cl2O3/c1-10(2)9-19-14(17)4-3-7-18-13-6-5-11(15)8-12(13)16/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKey
ASZGOMRWZJMION-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-(2,4-dichlorophenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0633 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07058 164.5
[M+Na]+ 327.05252 172.7
[M-H]- 303.05602 167.4
[M+NH4]+ 322.09712 181.4
[M+K]+ 343.02646 168.0
[M+H-H2O]+ 287.06056 160.0
[M+HCOO]- 349.06150 176.9
[M+CH3COO]- 363.07715 202.9
[M+Na-2H]- 325.03797 165.4
[M]+ 304.06275 172.6
[M]- 304.06385 172.6
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

patents stripe