CID 369088

Nsc640645

Structural Information

Molecular Formula

C₆H₁₂FNO₂S

SMILES

C(CSCCF)C(C(=O)O)N

InChI

InChI=1S/C6H12FNO2S/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,8H2,(H,9,10)

InChIKey

CSFLEMJGXABSEB-UHFFFAOYSA-N

Compound name

2-amino-4-(2-fluoroethylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 181.05728 Da
Monoisotopic Mass: -1.5
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]+	182.06456	137.4
[M+Na]+	204.04650	142.8
[M-H]-	180.05000	134.2
[M+NH4]+	199.09110	156.2
[M+K]+	220.02044	140.7
[M+H-H2O]+	164.05454	131.0
[M+HCOO]-	226.05548	151.9
[M+CH3COO]-	240.07113	180.0
[M+Na-2H]-	202.03195	136.8
[M]+	181.05673	136.6
[M]-	181.05783	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe