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

764
Patents

250.12051 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.1
[M+Na]+ 273.10973 163.4
[M-H]- 249.11323 160.4
[M+NH4]+ 268.15433 174.3
[M+K]+ 289.08367 162.2
[M+H-H2O]+ 233.11777 150.5
[M+HCOO]- 295.11871 179.4
[M+CH3COO]- 309.13436 194.2
[M+Na-2H]- 271.09518 159.6
[M]+ 250.11996 162.2
[M]- 250.12106 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