CID 177801634

Tert-butyl 3-hydroxy-3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₄S

SMILES

CC(C)(C)OC(=O)N1CC(C1)(C2=NC(=CS2)CO)O

InChI

InChI=1S/C12H18N2O4S/c1-11(2,3)18-10(16)14-6-12(17,7-14)9-13-8(4-15)5-19-9/h5,15,17H,4,6-7H2,1-3H3

InChIKey

UHVRUFNMVYSVNH-UHFFFAOYSA-N

Compound name

tert-butyl 3-hydroxy-3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.09872 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.105996	164.4
[M+Na]+	309.087938	169.2
[M-H]-	285.091444	165.7
[M+NH4]+	304.132543	173.8
[M+K]+	325.061878	170.1
[M+H-H2O]+	269.095980	153.5
[M+HCOO]-	331.096921	174.4
[M+CH3COO]-	345.112571	194.1
[M+Na-2H]-	307.073386	164.1
[M]+	286.09817142	175.7
[M]-	286.09926858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.