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]+ 277.21620 169.5
[M+Na]+ 299.19814 180.6
[M+NH4]+ 294.24274 176.6
[M+K]+ 315.17208 174.2
[M-H]- 275.20164 170.9
[M+Na-2H]- 297.18359 173.5
[M]+ 276.20837 171.4
[M]- 276.20947 171.4
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.