CID 201631

Diisopropyl terephthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

471
Patents

250.12051 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 156.4
[M+Na]+ 273.10973 162.2
[M-H]- 249.11323 159.9
[M+NH4]+ 268.15433 173.5
[M+K]+ 289.08367 162.1
[M+H-H2O]+ 233.11777 150.1
[M+HCOO]- 295.11871 176.7
[M+CH3COO]- 309.13436 196.1
[M+Na-2H]- 271.09518 156.5
[M]+ 250.11996 160.3
[M]- 250.12106 160.3
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