CID 66827545

Butyl 4-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C11H18O3
SMILES
CCCCOC(=O)C1CCC(=O)CC1
InChI
InChI=1S/C11H18O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9H,2-8H2,1H3
InChIKey
ILIZVNYZQFVDOA-UHFFFAOYSA-N
Compound name
butyl 4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

198.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 145.0
[M+Na]+ 221.11482 149.7
[M-H]- 197.11832 147.6
[M+NH4]+ 216.15942 164.2
[M+K]+ 237.08876 148.9
[M+H-H2O]+ 181.12286 139.2
[M+HCOO]- 243.12380 164.7
[M+CH3COO]- 257.13945 184.1
[M+Na-2H]- 219.10027 147.4
[M]+ 198.12505 144.0
[M]- 198.12615 144.0
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

patents stripe