CID 9089

2,6-dioxaspiro[3.3]heptane

Structural Information

Molecular Formula
C5H8O2
SMILES
C1C2(CO1)COC2
InChI
InChI=1S/C5H8O2/c1-5(2-6-1)3-7-4-5/h1-4H2
InChIKey
XQLZHIBLSSHZAL-UHFFFAOYSA-N
Compound name
2,6-dioxaspiro[3.3]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

114
Patents

100.05243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 98.5
[M+Na]+ 123.04165 103.4
[M-H]- 99.045154 105.4
[M+NH4]+ 118.08625 108.0
[M+K]+ 139.01559 111.6
[M+H-H2O]+ 83.049690 87.0
[M+HCOO]- 145.05063 117.3
[M+CH3COO]- 159.06628 177.8
[M+Na-2H]- 121.02710 110.6
[M]+ 100.05188 114.9
[M]- 100.05298 114.9
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