CID 78941

Menthyl valerate

Structural Information

Molecular Formula
C15H28O2
SMILES
CCCCC(=O)OC1CC(CCC1C(C)C)C
InChI
InChI=1S/C15H28O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h11-14H,5-10H2,1-4H3
InChIKey
LCJPVSLESAPYMK-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

240.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.21620 161.1
[M+Na]+ 263.19814 164.6
[M-H]- 239.20164 163.4
[M+NH4]+ 258.24274 178.9
[M+K]+ 279.17208 163.3
[M+H-H2O]+ 223.20618 155.1
[M+HCOO]- 285.20712 177.9
[M+CH3COO]- 299.22277 197.1
[M+Na-2H]- 261.18359 159.3
[M]+ 240.20837 160.5
[M]- 240.20947 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe