CID 12666966

Ethyl 2-(4-oxocyclohexyl)acetate

Structural Information

Molecular Formula
C10H16O3
SMILES
CCOC(=O)CC1CCC(=O)CC1
InChI
InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
InChIKey
XHNJFNLTFMAPQB-UHFFFAOYSA-N
Compound name
ethyl 2-(4-oxocyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

381
Patents

184.10994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 140.4
[M+Na]+ 207.09916 145.5
[M-H]- 183.10266 143.2
[M+NH4]+ 202.14376 160.1
[M+K]+ 223.07310 144.9
[M+H-H2O]+ 167.10720 134.8
[M+HCOO]- 229.10814 160.4
[M+CH3COO]- 243.12379 181.1
[M+Na-2H]- 205.08461 143.3
[M]+ 184.10939 139.0
[M]- 184.11049 139.0
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