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]+ 307.190376 173.9
[M+Na]+ 329.172318 178.5
[M-H]- 305.175824 176.8
[M+NH4]+ 324.216923 188.8
[M+K]+ 345.146258 177.5
[M+H-H2O]+ 289.180360 167.4
[M+HCOO]- 351.181301 192.3
[M+CH3COO]- 365.196951 208.1
[M+Na-2H]- 327.157766 174.1
[M]+ 306.18255142 179.5
[M]- 306.18364858 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.