CID 6782

Diisobutyl phthalate

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKey
MGWAVDBGNNKXQV-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

232
References

26095
Patents

278.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 165.5
[M+Na]+ 301.14102 175.2
[M+NH4]+ 296.18562 171.2
[M+K]+ 317.11496 171.0
[M-H]- 277.14452 165.3
[M+Na-2H]- 299.12647 168.8
[M]+ 278.15125 166.5
[M]- 278.15235 166.5
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