CID 68162

1,3-dioxepane

Structural Information

Molecular Formula
C5H10O2
SMILES
C1CCOCOC1
InChI
InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2
InChIKey
CZLMRJZAHXYRIX-UHFFFAOYSA-N
Compound name
1,3-dioxepane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

8239
Patents

102.06808 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.07536 111.7
[M+Na]+ 125.05730 114.6
[M-H]- 101.06080 116.6
[M+NH4]+ 120.10190 130.1
[M+K]+ 141.03124 121.1
[M+H-H2O]+ 85.065340 107.3
[M+HCOO]- 147.06628 131.0
[M+CH3COO]- 161.08193 166.3
[M+Na-2H]- 123.04275 121.5
[M]+ 102.06753 106.4
[M]- 102.06863 106.4
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