CID 207506

Thymyl 2-propylvalerate

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCC(CCC)C(=O)OC1=C(C=CC(=C1)C)C(C)C
InChI
InChI=1S/C18H28O2/c1-6-8-15(9-7-2)18(19)20-17-12-14(5)10-11-16(17)13(3)4/h10-13,15H,6-9H2,1-5H3
InChIKey
SJMCEMOUZGZCON-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylphenyl) 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 169.7
[M+Na]+ 299.198138 174.8
[M-H]- 275.201644 172.7
[M+NH4]+ 294.242743 186.3
[M+K]+ 315.172078 172.6
[M+H-H2O]+ 259.206180 163.1
[M+HCOO]- 321.207121 189.0
[M+CH3COO]- 335.222771 205.8
[M+Na-2H]- 297.183586 168.1
[M]+ 276.20837142 174.0
[M]- 276.20946858 174.0
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.