CID 165438036

3-(2-{[(tert-butoxy)carbonyl]amino}ethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)NCCC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-11(2,3)18-10(17)14-5-4-12-6-13(7-12,8-12)9(15)16/h4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
CEQSRNXDIVMKCZ-UHFFFAOYSA-N
Compound name
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.14706 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 187.9
[M+Na]+ 278.13628 187.8
[M-H]- 254.13978 188.8
[M+NH4]+ 273.18088 190.0
[M+K]+ 294.11022 194.4
[M+H-H2O]+ 238.14432 173.7
[M+HCOO]- 300.14526 196.4
[M+CH3COO]- 314.16091 219.1
[M+Na-2H]- 276.12173 190.2
[M]+ 255.14651 212.8
[M]- 255.14761 212.8
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.