CID 57415884

1-[(tert-butoxy)carbonyl]-3-(ethoxycarbonyl)azetidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H19NO6
SMILES
CCOC(=O)C1(CN(C1)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H19NO6/c1-5-18-9(16)12(8(14)15)6-13(7-12)10(17)19-11(2,3)4/h5-7H2,1-4H3,(H,14,15)
InChIKey
RCWFRIPIIZSBEJ-UHFFFAOYSA-N
Compound name
3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

273.12125 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12853 163.5
[M+Na]+ 296.11047 167.4
[M-H]- 272.11397 164.0
[M+NH4]+ 291.15507 173.0
[M+K]+ 312.08441 171.5
[M+H-H2O]+ 256.11851 153.7
[M+HCOO]- 318.11945 178.0
[M+CH3COO]- 332.13510 196.9
[M+Na-2H]- 294.09592 164.6
[M]+ 273.12070 175.6
[M]- 273.12180 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe