CID 29218

Diisobutyl terephthalate

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C
InChI
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-5-7-14(8-6-13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKey
LQKWPGAPADIOSS-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1002
Patents

278.1518 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 166.0
[M+Na]+ 301.14102 170.9
[M-H]- 277.14452 169.1
[M+NH4]+ 296.18562 181.9
[M+K]+ 317.11496 170.3
[M+H-H2O]+ 261.14906 159.3
[M+HCOO]- 323.15000 185.6
[M+CH3COO]- 337.16565 202.0
[M+Na-2H]- 299.12647 165.0
[M]+ 278.15125 170.6
[M]- 278.15235 170.6
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