CID 71392815

2-(heptan-3-yl)-1,3-dioxepane

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCC(CC)C1OCCCCO1
InChI
InChI=1S/C12H24O2/c1-3-5-8-11(4-2)12-13-9-6-7-10-14-12/h11-12H,3-10H2,1-2H3
InChIKey
HHYXXJSZYGUAIJ-UHFFFAOYSA-N
Compound name
2-heptan-3-yl-1,3-dioxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.17763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 149.1
[M+Na]+ 223.16685 157.2
[M+NH4]+ 218.21145 156.3
[M+K]+ 239.14079 153.3
[M-H]- 199.17035 152.7
[M+Na-2H]- 221.15230 152.1
[M]+ 200.17708 151.2
[M]- 200.17818 151.2
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.