CID 9100

1-oxaspiro[2.5]octane

Structural Information

Molecular Formula
C7H12O
SMILES
C1CCC2(CC1)CO2
InChI
InChI=1S/C7H12O/c1-2-4-7(5-3-1)6-8-7/h1-6H2
InChIKey
VUEWYZJJYGPJDC-UHFFFAOYSA-N
Compound name
1-oxaspiro[2.5]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

827
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.8
[M+Na]+ 135.07803 131.5
[M-H]- 111.08153 130.8
[M+NH4]+ 130.12263 142.3
[M+K]+ 151.05197 132.7
[M+H-H2O]+ 95.086070 118.3
[M+HCOO]- 157.08701 143.9
[M+CH3COO]- 171.10266 169.7
[M+Na-2H]- 133.06348 133.5
[M]+ 112.08826 122.7
[M]- 112.08936 122.7
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