CID 54351962

3,3-dimethyl-7-oxabicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C8H14O
SMILES
CC1(CCC2C(C1)O2)C
InChI
InChI=1S/C8H14O/c1-8(2)4-3-6-7(5-8)9-6/h6-7H,3-5H2,1-2H3
InChIKey
WXICLKYYGYQIGX-UHFFFAOYSA-N
Compound name
3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

126.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 127.3
[M+Na]+ 149.09368 136.8
[M-H]- 125.09718 133.6
[M+NH4]+ 144.13828 146.6
[M+K]+ 165.06762 137.2
[M+H-H2O]+ 109.10172 122.5
[M+HCOO]- 171.10266 146.6
[M+CH3COO]- 185.11831 175.8
[M+Na-2H]- 147.07913 136.3
[M]+ 126.10391 129.2
[M]- 126.10501 129.2
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