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]+ 201.184906 143.1
[M+Na]+ 223.166848 144.0
[M-H]- 199.170354 147.3
[M+NH4]+ 218.211453 158.1
[M+K]+ 239.140788 149.4
[M+H-H2O]+ 183.174890 137.7
[M+HCOO]- 245.175831 159.3
[M+CH3COO]- 259.191481 188.0
[M+Na-2H]- 221.152296 147.4
[M]+ 200.17708142 140.0
[M]- 200.17817858 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.