CID 79446

4,7-dihydro-1,3-dioxepine

Structural Information

Molecular Formula
C5H8O2
SMILES
C1C=CCOCO1
InChI
InChI=1S/C5H8O2/c1-2-4-7-5-6-3-1/h1-2H,3-5H2
InChIKey
BAKUAUDFCNFLBX-UHFFFAOYSA-N
Compound name
4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1925
Patents

100.05243 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 117.6
[M+Na]+ 123.04165 127.7
[M+NH4]+ 118.08625 126.0
[M+K]+ 139.01559 124.4
[M-H]- 99.045154 121.7
[M+Na-2H]- 121.02710 123.7
[M]+ 100.05188 120.2
[M]- 100.05298 120.2
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