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]+ 240.12303 151.3
[M+Na]+ 262.10497 158.4
[M-H]- 238.10847 152.5
[M+NH4]+ 257.14957 161.9
[M+K]+ 278.07891 161.5
[M+H-H2O]+ 222.11301 136.5
[M+HCOO]- 284.11395 163.2
[M+CH3COO]- 298.12960 200.3
[M+Na-2H]- 260.09042 153.6
[M]+ 239.11520 156.8
[M]- 239.11630 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.