CID 74408

1,8-dioxacycloheptadecan-9-one

Structural Information

Molecular Formula
C15H28O3
SMILES
C1CCCCOCCCCCCOC(=O)CCC1
InChI
InChI=1S/C15H28O3/c16-15-11-7-3-1-2-4-8-12-17-13-9-5-6-10-14-18-15/h1-14H2
InChIKey
MZLRFHKWWCSGHB-UHFFFAOYSA-N
Compound name
1,8-dioxacycloheptadecan-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1583
Patents

256.20386 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.21114 160.2
[M+Na]+ 279.19308 160.0
[M-H]- 255.19658 162.0
[M+NH4]+ 274.23768 170.4
[M+K]+ 295.16702 162.0
[M+H-H2O]+ 239.20112 157.4
[M+HCOO]- 301.20206 172.5
[M+CH3COO]- 315.21771 183.2
[M+Na-2H]- 277.17853 161.8
[M]+ 256.20331 148.4
[M]- 256.20441 148.4
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