CID 15151418

Butylethylphthalate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC
InChI
InChI=1S/C14H18O4/c1-3-5-10-18-14(16)12-9-7-6-8-11(12)13(15)17-4-2/h6-9H,3-5,10H2,1-2H3
InChIKey
JEABIFHLYSDNRJ-UHFFFAOYSA-N
Compound name
2-O-butyl 1-O-ethyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

693
Patents

250.12051 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.1
[M+Na]+ 273.10973 163.4
[M-H]- 249.11323 160.4
[M+NH4]+ 268.15433 174.3
[M+K]+ 289.08367 162.2
[M+H-H2O]+ 233.11777 150.5
[M+HCOO]- 295.11871 179.4
[M+CH3COO]- 309.13436 194.2
[M+Na-2H]- 271.09518 159.6
[M]+ 250.11996 162.2
[M]- 250.12106 162.2
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