CID 10920973

7-oxoheptyl acetate

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(=O)OCCCCCCC=O
InChI
InChI=1S/C9H16O3/c1-9(11)12-8-6-4-2-3-5-7-10/h7H,2-6,8H2,1H3
InChIKey
XQZFZMLSXDDOGF-UHFFFAOYSA-N
Compound name
7-oxoheptyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

204
Patents

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.3
[M+Na]+ 195.09916 148.7
[M+NH4]+ 190.14376 145.9
[M+K]+ 211.07310 143.2
[M-H]- 171.10266 137.6
[M+Na-2H]- 193.08461 141.7
[M]+ 172.10939 139.8
[M]- 172.11049 139.8
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