CID 132270470

Tert-butyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C13H22O3
SMILES
CC1(CC(=O)CCC1C(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H22O3/c1-12(2,3)16-11(15)10-7-6-9(14)8-13(10,4)5/h10H,6-8H2,1-5H3
InChIKey
LUOQVKWYBJGTMP-UHFFFAOYSA-N
Compound name
tert-butyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 150.4
[M+Na]+ 249.14611 156.7
[M-H]- 225.14961 153.8
[M+NH4]+ 244.19071 171.1
[M+K]+ 265.12005 156.3
[M+H-H2O]+ 209.15415 146.6
[M+HCOO]- 271.15509 167.9
[M+CH3COO]- 285.17074 190.6
[M+Na-2H]- 247.13156 153.6
[M]+ 226.15634 150.5
[M]- 226.15744 150.5
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