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

13
Patents

198.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.132876 145.0
[M+Na]+ 221.114818 149.7
[M-H]- 197.118324 147.6
[M+NH4]+ 216.159423 164.2
[M+K]+ 237.088758 148.9
[M+H-H2O]+ 181.122860 139.2
[M+HCOO]- 243.123801 164.7
[M+CH3COO]- 257.139451 184.1
[M+Na-2H]- 219.100266 147.4
[M]+ 198.12505142 144.0
[M]- 198.12614858 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