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 173.9
[M+Na]+ 278.13628 176.6
[M-H]- 254.13978 173.1
[M+NH4]+ 273.18088 192.1
[M+K]+ 294.11022 178.5
[M+H-H2O]+ 238.14432 167.6
[M+HCOO]- 300.14526 187.2
[M+CH3COO]- 314.16091 199.0
[M+Na-2H]- 276.12173 177.8
[M]+ 255.14651 187.1
[M]- 255.14761 187.1
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.