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

2
Patents

184.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 141.2
[M+Na]+ 207.09916 150.1
[M-H]- 183.10266 147.1
[M+NH4]+ 202.14376 156.4
[M+K]+ 223.07310 149.4
[M+H-H2O]+ 167.10720 135.3
[M+HCOO]- 229.10814 159.8
[M+CH3COO]- 243.12379 186.4
[M+Na-2H]- 205.08461 146.4
[M]+ 184.10939 145.4
[M]- 184.11049 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