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 143.1
[M+Na]+ 223.16685 144.0
[M-H]- 199.17035 147.3
[M+NH4]+ 218.21145 158.1
[M+K]+ 239.14079 149.4
[M+H-H2O]+ 183.17489 137.7
[M+HCOO]- 245.17583 159.3
[M+CH3COO]- 259.19148 188.0
[M+Na-2H]- 221.15230 147.4
[M]+ 200.17708 140.0
[M]- 200.17818 140.0
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.