CID 44277995

19253-87-3

Structural Information

Molecular Formula

C₅H₁₂N₂O₂S

SMILES

CSCC[C@@H](C(=O)NO)N

InChI

InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

InChIKey

HUPYBBFSQOFVSZ-BYPYZUCNSA-N

Compound name

(2S)-2-amino-N-hydroxy-4-methylsulfanylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 137
Patents: 164.06195 Da
Monoisotopic Mass: -0.8
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]+	165.069226	134.9
[M+Na]+	187.051168	139.9
[M-H]-	163.054674	133.2
[M+NH4]+	182.095773	154.1
[M+K]+	203.025108	138.3
[M+H-H2O]+	147.059210	129.1
[M+HCOO]-	209.060151	151.7
[M+CH3COO]-	223.075801	178.7
[M+Na-2H]-	185.036616	135.6
[M]+	164.06140142	133.9
[M]-	164.06249858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe