CID 11009673

L-menthyl butyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
InChI
InChI=1S/C14H26O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKey
PHCRRQSBYWJFBQ-FRRDWIJNSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

175
Patents

226.19328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 156.4
[M+Na]+ 249.182498 160.3
[M-H]- 225.186004 158.9
[M+NH4]+ 244.227103 174.9
[M+K]+ 265.156438 159.3
[M+H-H2O]+ 209.190540 150.6
[M+HCOO]- 271.191481 173.6
[M+CH3COO]- 285.207131 194.1
[M+Na-2H]- 247.167946 155.2
[M]+ 226.19273142 155.5
[M]- 226.19382858 155.5
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

patents stripe