CID 6424484

Phthalic acid, 6-ethyloct-3-yl methyl ester

Structural Information

Molecular Formula
C19H28O4
SMILES
CCC(CC)CCC(CC)OC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C19H28O4/c1-5-14(6-2)12-13-15(7-3)23-19(21)17-11-9-8-10-16(17)18(20)22-4/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKey
NNLHVOOQTJWDLH-UHFFFAOYSA-N
Compound name
2-O-(6-ethyloctan-3-yl) 1-O-methyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.19876 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.206036 180.2
[M+Na]+ 343.187978 183.8
[M-H]- 319.191484 182.7
[M+NH4]+ 338.232583 194.4
[M+K]+ 359.161918 182.5
[M+H-H2O]+ 303.196020 172.9
[M+HCOO]- 365.196961 198.8
[M+CH3COO]- 379.212611 210.9
[M+Na-2H]- 341.173426 177.6
[M]+ 320.19821142 185.9
[M]- 320.19930858 185.9
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.