CID 165362786

Dtxsid201021203

Structural Information

Molecular Formula
C19H28O4
SMILES
CC(CCOC(=O)C=CC1=CC(=C(C=C1)O)OC)CC(C)(C)C
InChI
InChI=1S/C19H28O4/c1-14(13-19(2,3)4)10-11-23-18(21)9-7-15-6-8-16(20)17(12-15)22-5/h6-9,12,14,20H,10-11,13H2,1-5H3
InChIKey
GBNDSGGXMRTKOC-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 179.2
[M+Na]+ 343.187978 184.3
[M-H]- 319.191484 180.9
[M+NH4]+ 338.232583 193.4
[M+K]+ 359.161918 181.7
[M+H-H2O]+ 303.196020 172.9
[M+HCOO]- 365.196961 196.7
[M+CH3COO]- 379.212611 207.6
[M+Na-2H]- 341.173426 178.9
[M]+ 320.19821142 184.1
[M]- 320.19930858 184.1
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.