CID 119900

89-47-4

Structural Information

Molecular Formula
C15H28O2
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC(C)C)C(C)C
InChI
InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1
InChIKey
VYQSSWZYPCCBRN-HZSPNIEDSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

2032
Patents

240.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.21620 160.6
[M+Na]+ 263.19814 163.9
[M-H]- 239.20164 163.0
[M+NH4]+ 258.24274 178.4
[M+K]+ 279.17208 163.1
[M+H-H2O]+ 223.20618 154.8
[M+HCOO]- 285.20712 176.5
[M+CH3COO]- 299.22277 198.0
[M+Na-2H]- 261.18359 157.7
[M]+ 240.20837 159.4
[M]- 240.20947 159.4
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