CID 3038936

Brn 1996383

Structural Information

Molecular Formula
C18H26O4
SMILES
CCCCC(=O)C1=CC=C(C=C1)OC(C)(C)C(=O)OC(C)C
InChI
InChI=1S/C18H26O4/c1-6-7-8-16(19)14-9-11-15(12-10-14)22-18(4,5)17(20)21-13(2)3/h9-13H,6-8H2,1-5H3
InChIKey
CUQBNPHEZBEALB-UHFFFAOYSA-N
Compound name
propan-2-yl 2-methyl-2-(4-pentanoylphenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 173.9
[M+Na]+ 329.17232 178.5
[M-H]- 305.17582 176.8
[M+NH4]+ 324.21692 188.8
[M+K]+ 345.14626 177.5
[M+H-H2O]+ 289.18036 167.4
[M+HCOO]- 351.18130 192.3
[M+CH3COO]- 365.19695 208.1
[M+Na-2H]- 327.15777 174.1
[M]+ 306.18255 179.5
[M]- 306.18365 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.