CID 28813

Butyl isobutyl phthalate

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
UVIVWIFUPKGWGF-UHFFFAOYSA-N
Compound name
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

112
Patents

278.1518 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 165.9
[M+Na]+ 301.14102 176.0
[M+NH4]+ 296.18562 171.8
[M+K]+ 317.11496 170.9
[M-H]- 277.14452 165.9
[M+Na-2H]- 299.12647 169.6
[M]+ 278.15125 167.1
[M]- 278.15235 167.1
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