CID 15215

1528-64-9

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

675
Patents

278.1518 Da
Monoisotopic Mass

4.3
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

No literature data available for this compound.

Patent stripe

patents stripe