CID 18459

Dipropyl isophthalate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCOC(=O)C1=CC(=CC=C1)C(=O)OCCC
InChI
InChI=1S/C14H18O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKey
FZNKCFJDFGDMKU-UHFFFAOYSA-N
Compound name
dipropyl benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

835
Patents

250.12051 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 157.1
[M+Na]+ 273.109728 163.4
[M-H]- 249.113234 160.4
[M+NH4]+ 268.154333 174.3
[M+K]+ 289.083668 162.2
[M+H-H2O]+ 233.117770 150.5
[M+HCOO]- 295.118711 179.4
[M+CH3COO]- 309.134361 194.2
[M+Na-2H]- 271.095176 159.6
[M]+ 250.11996142 162.2
[M]- 250.12105858 162.2
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