CID 121246

Terephthalic acid, dipropyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11401
Patents

250.12051 Da
Monoisotopic Mass

4.8
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

literature stripe

Patent stripe

patents stripe