CID 222101

2-sec-butyl-4,7-dihydro-1,3-dioxepin

Structural Information

Molecular Formula
C9H16O2
SMILES
CCC(C)C1OCC=CCO1
InChI
InChI=1S/C9H16O2/c1-3-8(2)9-10-6-4-5-7-11-9/h4-5,8-9H,3,6-7H2,1-2H3
InChIKey
OAQMKUPQHWANQM-UHFFFAOYSA-N
Compound name
2-butan-2-yl-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.11504 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 127.8
[M+Na]+ 179.104258 130.9
[M-H]- 155.107764 132.9
[M+NH4]+ 174.148863 144.6
[M+K]+ 195.078198 137.0
[M+H-H2O]+ 139.112300 123.1
[M+HCOO]- 201.113241 146.4
[M+CH3COO]- 215.128891 179.1
[M+Na-2H]- 177.089706 134.6
[M]+ 156.11449142 125.1
[M]- 156.11558858 125.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.