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

573
Patents

306.1831 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.190376 175.9
[M+Na]+ 329.172318 180.4
[M-H]- 305.175824 178.3
[M+NH4]+ 324.216923 190.8
[M+K]+ 345.146258 178.2
[M+H-H2O]+ 289.180360 168.4
[M+HCOO]- 351.181301 196.8
[M+CH3COO]- 365.196951 206.2
[M+Na-2H]- 327.157766 176.1
[M]+ 306.18255142 182.4
[M]- 306.18364858 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