CID 3709651

4,6-dimethyl-isophthalic acid diethyl ester

Structural Information

Molecular Formula
C14H18O4
SMILES
CCOC(=O)C1=CC(=C(C=C1C)C)C(=O)OCC
InChI
InChI=1S/C14H18O4/c1-5-17-13(15)11-8-12(14(16)18-6-2)10(4)7-9(11)3/h7-8H,5-6H2,1-4H3
InChIKey
RINMHOMWNMGFSR-UHFFFAOYSA-N
Compound name
diethyl 4,6-dimethylbenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 156.5
[M+Na]+ 273.10973 168.2
[M+NH4]+ 268.15433 162.8
[M+K]+ 289.08367 163.1
[M-H]- 249.11323 156.9
[M+Na-2H]- 271.09518 160.6
[M]+ 250.11996 158.1
[M]- 250.12106 158.1
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.