CID 168261154

3-(1-(tert-butoxycarbonyl)-3-methylazetidin-3-yl)propiolic acid

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC1(CN(C1)C(=O)OC(C)(C)C)C#CC(=O)O
InChI
InChI=1S/C12H17NO4/c1-11(2,3)17-10(16)13-7-12(4,8-13)6-5-9(14)15/h7-8H2,1-4H3,(H,14,15)
InChIKey
GKXLOCPAYCHJQF-UHFFFAOYSA-N
Compound name
3-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 154.5
[M+Na]+ 262.10497 161.2
[M-H]- 238.10847 154.5
[M+NH4]+ 257.14957 164.5
[M+K]+ 278.07891 163.6
[M+H-H2O]+ 222.11301 139.8
[M+HCOO]- 284.11395 164.9
[M+CH3COO]- 298.12960 197.6
[M+Na-2H]- 260.09042 156.0
[M]+ 239.11520 158.2
[M]- 239.11630 158.2
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

patents stripe