CID 5233577

7234-32-4

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₃S

SMILES

CSCCC(C(=O)O)NC(=O)C1CCCN1

InChI

InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)

InChIKey

MTWJTFBVRDGROD-UHFFFAOYSA-N

Compound name

4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 246.10382 Da
Monoisotopic Mass: -3.1
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]+	247.11110	157.3
[M+Na]+	269.09304	161.4
[M+NH4]+	264.13764	162.4
[M+K]+	285.06698	158.9
[M-H]-	245.09654	155.0
[M+Na-2H]-	267.07849	156.7
[M]+	246.10327	156.9
[M]-	246.10437	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe