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

10
Patents

228.13615 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 152.4
[M+Na]+ 251.125368 156.5
[M-H]- 227.128874 153.7
[M+NH4]+ 246.169973 171.5
[M+K]+ 267.099308 156.3
[M+H-H2O]+ 211.133410 148.3
[M+HCOO]- 273.134351 167.9
[M+CH3COO]- 287.150001 185.5
[M+Na-2H]- 249.110816 155.5
[M]+ 228.13560142 150.2
[M]- 228.13669858 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