CID 165898616

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

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CC(C)(C)OC(=O)N1CC(C1)C(=O)N2CC(C2)C(=O)O
InChI
InChI=1S/C13H20N2O5/c1-13(2,3)20-12(19)15-4-8(5-15)10(16)14-6-9(7-14)11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey
HCVOORLKHGVHDE-UHFFFAOYSA-N
Compound name
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1372 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.144476 165.0
[M+Na]+ 307.126418 166.0
[M-H]- 283.129924 166.4
[M+NH4]+ 302.171023 164.1
[M+K]+ 323.100358 172.0
[M+H-H2O]+ 267.134460 147.9
[M+HCOO]- 329.135401 175.0
[M+CH3COO]- 343.151051 208.1
[M+Na-2H]- 305.111866 162.7
[M]+ 284.13665142 180.7
[M]- 284.13774858 180.7
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.