CID 3297195

159002-17-2

Structural Information

Molecular Formula

C₈H₁₆N₂O₄

SMILES

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

InChI

InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)

InChIKey

KRJLRVZLNABMAT-UHFFFAOYSA-N

Compound name

3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 587
Patents: 204.11101 Da
Monoisotopic Mass: -2.7
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]+	205.11829	146.1
[M+Na]+	227.10023	150.7
[M-H]-	203.10373	144.5
[M+NH4]+	222.14483	163.5
[M+K]+	243.07417	151.4
[M+H-H2O]+	187.10827	140.9
[M+HCOO]-	249.10921	166.0
[M+CH3COO]-	263.12486	187.2
[M+Na-2H]-	225.08568	148.1
[M]+	204.11046	145.2
[M]-	204.11156	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe