CID 84017057

1-[(tert-butoxy)carbonyl]cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
CC(C)(C)OC(=O)C1(CCCCC1)C(=O)O
InChI
InChI=1S/C12H20O4/c1-11(2,3)16-10(15)12(9(13)14)7-5-4-6-8-12/h4-8H2,1-3H3,(H,13,14)
InChIKey
DCHBQVRKVKOSMX-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

228.13615 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 152.4
[M+Na]+ 251.12537 156.5
[M-H]- 227.12887 153.7
[M+NH4]+ 246.16997 171.5
[M+K]+ 267.09931 156.3
[M+H-H2O]+ 211.13341 148.3
[M+HCOO]- 273.13435 167.9
[M+CH3COO]- 287.15000 185.5
[M+Na-2H]- 249.11082 155.5
[M]+ 228.13560 150.2
[M]- 228.13670 150.2
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