CID 12022131

3,7-dioxabicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C5H8O2
SMILES
C1COCC2C1O2
InChI
InChI=1S/C5H8O2/c1-2-6-3-5-4(1)7-5/h4-5H,1-3H2
InChIKey
XGDSKVZBNGTARC-UHFFFAOYSA-N
Compound name
3,7-dioxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

100.05243 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 117.4
[M+Na]+ 123.04165 126.7
[M-H]- 99.045154 124.2
[M+NH4]+ 118.08625 134.2
[M+K]+ 139.01559 128.5
[M+H-H2O]+ 83.049690 111.7
[M+HCOO]- 145.05063 137.3
[M+CH3COO]- 159.06628 168.5
[M+Na-2H]- 121.02710 128.6
[M]+ 100.05188 119.6
[M]- 100.05298 119.6
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