CID 120581

Terephthalic acid, dipentyl ester

Structural Information

Molecular Formula
C18H26O4
SMILES
CCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCC
InChI
InChI=1S/C18H26O4/c1-3-5-7-13-21-17(19)15-9-11-16(12-10-15)18(20)22-14-8-6-4-2/h9-12H,3-8,13-14H2,1-2H3
InChIKey
SQQSFUNTQGNWKD-UHFFFAOYSA-N
Compound name
dipentyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

507
Patents

306.1831 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 175.9
[M+Na]+ 329.17232 180.4
[M-H]- 305.17582 178.3
[M+NH4]+ 324.21692 190.8
[M+K]+ 345.14626 178.2
[M+H-H2O]+ 289.18036 168.4
[M+HCOO]- 351.18130 196.8
[M+CH3COO]- 365.19695 206.2
[M+Na-2H]- 327.15777 176.1
[M]+ 306.18255 182.4
[M]- 306.18365 182.4
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