CID 139033570

3,4-epoxy-6-methylcyclohexylmethyl acetate

Structural Information

Molecular Formula
C10H16O3
SMILES
CC1C[C@@H]2[C@@H](O2)CC1COC(=O)C
InChI
InChI=1S/C10H16O3/c1-6-3-9-10(13-9)4-8(6)5-12-7(2)11/h6,8-10H,3-5H2,1-2H3/t6?,8?,9-,10+/m1/s1
InChIKey
OOLNWDDAWUWWTK-HEVNLOSJSA-N
Compound name
[(1S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

184.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 141.2
[M+Na]+ 207.099158 150.1
[M-H]- 183.102664 147.1
[M+NH4]+ 202.143763 156.4
[M+K]+ 223.073098 149.4
[M+H-H2O]+ 167.107200 135.3
[M+HCOO]- 229.108141 159.8
[M+CH3COO]- 243.123791 186.4
[M+Na-2H]- 205.084606 146.4
[M]+ 184.10939142 145.4
[M]- 184.11048858 145.4
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

patents stripe