CID 167741013

1-tert-butyl 3-methyl 3-ethynylazetidine-1,3-dicarboxylate

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C#C)C(=O)OC
InChI
InChI=1S/C12H17NO4/c1-6-12(9(14)16-5)7-13(8-12)10(15)17-11(2,3)4/h1H,7-8H2,2-5H3
InChIKey
KZQZSLBSCCRVFO-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 3-ethynylazetidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 151.3
[M+Na]+ 262.104968 158.4
[M-H]- 238.108474 152.5
[M+NH4]+ 257.149573 161.9
[M+K]+ 278.078908 161.5
[M+H-H2O]+ 222.113010 136.5
[M+HCOO]- 284.113951 163.2
[M+CH3COO]- 298.129601 200.3
[M+Na-2H]- 260.090416 153.6
[M]+ 239.11520142 156.8
[M]- 239.11629858 156.8
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.