CID 91723924

2-ethylhexyl methyl isophthalate

Structural Information

Molecular Formula
C17H24O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C17H24O4/c1-4-6-8-13(5-2)12-21-17(19)15-10-7-9-14(11-15)16(18)20-3/h7,9-11,13H,4-6,8,12H2,1-3H3
InChIKey
RXCVENBIEUYYAU-UHFFFAOYSA-N
Compound name
3-O-(2-ethylhexyl) 1-O-methyl benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 171.2
[M+Na]+ 315.15667 175.8
[M-H]- 291.16017 173.9
[M+NH4]+ 310.20127 186.6
[M+K]+ 331.13061 174.5
[M+H-H2O]+ 275.16471 164.0
[M+HCOO]- 337.16565 191.4
[M+CH3COO]- 351.18130 204.1
[M+Na-2H]- 313.14212 170.8
[M]+ 292.16690 176.7
[M]- 292.16800 176.7
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

No patent data available for this compound.