CID 6819

Butyl phthalyl butyl glycolate

Structural Information

Molecular Formula
C18H24O6
SMILES
CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
InChIKey
GOJCZVPJCKEBQV-UHFFFAOYSA-N
Compound name
2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

6437
Patents

336.1573 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16458 179.8
[M+Na]+ 359.14652 184.1
[M-H]- 335.15002 182.3
[M+NH4]+ 354.19112 193.1
[M+K]+ 375.12046 183.1
[M+H-H2O]+ 319.15456 172.0
[M+HCOO]- 381.15550 200.3
[M+CH3COO]- 395.17115 209.7
[M+Na-2H]- 357.13197 179.1
[M]+ 336.15675 187.8
[M]- 336.15785 187.8
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