CID 100116

N-(tert-butyloxycarbonyl)-l-threonine

Structural Information

Molecular Formula

C₉H₁₇NO₅

SMILES

CC(C(C(=O)O)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)

InChIKey

LLHOYOCAAURYRL-UHFFFAOYSA-N

Compound name

3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 806
Patents: 219.11067 Da
Monoisotopic Mass: 0.3
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]+	220.117946	149.0
[M+Na]+	242.099888	153.3
[M-H]-	218.103394	146.4
[M+NH4]+	237.144493	165.6
[M+K]+	258.073828	154.3
[M+H-H2O]+	202.107930	144.3
[M+HCOO]-	264.108871	165.9
[M+CH3COO]-	278.124521	186.3
[M+Na-2H]-	240.085336	149.7
[M]+	219.11012142	149.2
[M]-	219.11121858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe