CID 165880073

4-({[(tert-butoxy)carbonyl]amino}methyl)bicyclo[2.1.1]hexane-2-carboxylic acid

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)C(C2)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-13-4-8(5-13)9(6-13)10(15)16/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
HIYJFCGFTOGATG-UHFFFAOYSA-N
Compound name
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[2.1.1]hexane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.14706 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 159.3
[M+Na]+ 278.13628 158.5
[M+NH4]+ 273.18088 163.2
[M+K]+ 294.11022 159.7
[M-H]- 254.13978 151.7
[M+Na-2H]- 276.12173 153.4
[M]+ 255.14651 155.4
[M]- 255.14761 155.4
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.