CID 167723394

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

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C#C)C(=O)O
InChI
InChI=1S/C11H15NO4/c1-5-11(8(13)14)6-12(7-11)9(15)16-10(2,3)4/h1H,6-7H2,2-4H3,(H,13,14)
InChIKey
FOTKVFLUPDINMU-UHFFFAOYSA-N
Compound name
3-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.10011 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.9
[M+Na]+ 248.089328 156.8
[M-H]- 224.092834 149.9
[M+NH4]+ 243.133933 160.2
[M+K]+ 264.063268 159.5
[M+H-H2O]+ 208.097370 135.3
[M+HCOO]- 270.098311 160.6
[M+CH3COO]- 284.113961 196.1
[M+Na-2H]- 246.074776 151.9
[M]+ 225.09956142 153.4
[M]- 225.10065858 153.4
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.