CID 90798

22527-63-5

Structural Information

Molecular Formula
C19H28O4
SMILES
CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C19H28O4/c1-13(2)16(19(5,6)12-22-17(20)14(3)4)23-18(21)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3
InChIKey
FFSJSGNXYKUSCQ-UHFFFAOYSA-N
Compound name
[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

642
Patents

320.19876 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.206036 178.1
[M+Na]+ 343.187978 181.0
[M-H]- 319.191484 180.7
[M+NH4]+ 338.232583 192.1
[M+K]+ 359.161918 180.8
[M+H-H2O]+ 303.196020 171.6
[M+HCOO]- 365.196961 194.2
[M+CH3COO]- 379.212611 211.0
[M+Na-2H]- 341.173426 176.2
[M]+ 320.19821142 182.4
[M]- 320.19930858 182.4
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