CID 111028

2-ethylhexyl 4-(2,4-dichlorophenoxy)butanoate

Structural Information

Molecular Formula
C18H26Cl2O3
SMILES
CCCCC(CC)COC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C18H26Cl2O3/c1-3-5-7-14(4-2)13-23-18(21)8-6-11-22-17-10-9-15(19)12-16(17)20/h9-10,12,14H,3-8,11,13H2,1-2H3
InChIKey
HHWWAFPHDKZSKB-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4-(2,4-dichlorophenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.1259 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13318 183.2
[M+Na]+ 383.11512 189.6
[M-H]- 359.11862 185.3
[M+NH4]+ 378.15972 197.7
[M+K]+ 399.08906 184.0
[M+H-H2O]+ 343.12316 177.8
[M+HCOO]- 405.12410 194.2
[M+CH3COO]- 419.13975 214.5
[M+Na-2H]- 381.10057 181.8
[M]+ 360.12535 192.7
[M]- 360.12645 192.7
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