CID 349296

N-formyl-3-mercaptovaline

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CC(C)(C(C(=O)O)NC=O)S

InChI

InChI=1S/C6H11NO3S/c1-6(2,11)4(5(9)10)7-3-8/h3-4,11H,1-2H3,(H,7,8)(H,9,10)

InChIKey

ANCLDHSEMKEXLS-UHFFFAOYSA-N

Compound name

2-formamido-3-methyl-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 177.04596 Da
Monoisotopic Mass: 0.1
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]+	178.05324	139.4
[M+Na]+	200.03518	145.9
[M+NH4]+	195.07978	145.3
[M+K]+	216.00912	142.0
[M-H]-	176.03868	136.6
[M+Na-2H]-	198.02063	140.1
[M]+	177.04541	139.5
[M]-	177.04651	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe