CID 53396908

2-{[(tert-butoxy)carbonyl]amino}-2-methylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC1(CCCCC1C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(4)8-6-5-7-9(13)10(15)16/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
LSHSJLZEFNANGN-UHFFFAOYSA-N
Compound name
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17000 159.7
[M+Na]+ 280.15194 163.5
[M-H]- 256.15544 161.1
[M+NH4]+ 275.19654 177.6
[M+K]+ 296.12588 163.2
[M+H-H2O]+ 240.15998 155.4
[M+HCOO]- 302.16092 175.9
[M+CH3COO]- 316.17657 194.2
[M+Na-2H]- 278.13739 162.2
[M]+ 257.16217 157.4
[M]- 257.16327 157.4
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

No patent data available for this compound.