CID 21943930

Ethyl isobutyl phthalate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI
InChI=1S/C14H18O4/c1-4-17-13(15)11-7-5-6-8-12(11)14(16)18-9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
POXXQVSKWJPZNO-UHFFFAOYSA-N
Compound name
1-O-ethyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1331
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 156.9
[M+Na]+ 273.109728 162.9
[M-H]- 249.113234 160.3
[M+NH4]+ 268.154333 174.1
[M+K]+ 289.083668 162.3
[M+H-H2O]+ 233.117770 150.4
[M+HCOO]- 295.118711 178.2
[M+CH3COO]- 309.134361 195.1
[M+Na-2H]- 271.095176 158.2
[M]+ 250.11996142 161.4
[M]- 250.12105858 161.4
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