CID 15215

Isophthalic acid, diisobutyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

952
Patents

278.1518 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 166.0
[M+Na]+ 301.141018 170.9
[M-H]- 277.144524 169.1
[M+NH4]+ 296.185623 181.9
[M+K]+ 317.114958 170.3
[M+H-H2O]+ 261.149060 159.3
[M+HCOO]- 323.150001 185.6
[M+CH3COO]- 337.165651 202.0
[M+Na-2H]- 299.126466 165.0
[M]+ 278.15125142 170.6
[M]- 278.15234858 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

No literature data available for this compound.

Patent stripe

patents stripe