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]+ 227.164166 150.4
[M+Na]+ 249.146108 156.7
[M-H]- 225.149614 153.8
[M+NH4]+ 244.190713 171.1
[M+K]+ 265.120048 156.3
[M+H-H2O]+ 209.154150 146.6
[M+HCOO]- 271.155091 167.9
[M+CH3COO]- 285.170741 190.6
[M+Na-2H]- 247.131556 153.6
[M]+ 226.15634142 150.5
[M]- 226.15743858 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