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]+ 256.154336 173.9
[M+Na]+ 278.136278 176.6
[M-H]- 254.139784 173.1
[M+NH4]+ 273.180883 192.1
[M+K]+ 294.110218 178.5
[M+H-H2O]+ 238.144320 167.6
[M+HCOO]- 300.145261 187.2
[M+CH3COO]- 314.160911 199.0
[M+Na-2H]- 276.121726 177.8
[M]+ 255.14651142 187.1
[M]- 255.14760858 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.