CID 79446

Cis-4,7-dihydro-1,3-dioxepin

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

2547
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 110.0
[M+Na]+ 123.04165 113.9
[M-H]- 99.045154 115.2
[M+NH4]+ 118.08625 128.6
[M+K]+ 139.01559 120.4
[M+H-H2O]+ 83.049690 105.7
[M+HCOO]- 145.05063 130.7
[M+CH3COO]- 159.06628 165.9
[M+Na-2H]- 121.02710 120.7
[M]+ 100.05188 106.1
[M]- 100.05298 106.1
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