CID 239834

2812-23-9

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CN(C)C(CCSC)C(=O)O

InChI

InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)

InChIKey

FLEXUHXAXRFRAU-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 127
Patents: 177.08235 Da
Monoisotopic Mass: -1.4
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]+	178.089626	139.8
[M+Na]+	200.071568	145.0
[M-H]-	176.075074	140.0
[M+NH4]+	195.116173	159.9
[M+K]+	216.045508	144.9
[M+H-H2O]+	160.079610	134.2
[M+HCOO]-	222.080551	156.2
[M+CH3COO]-	236.096201	184.4
[M+Na-2H]-	198.057016	139.6
[M]+	177.08180142	142.9
[M]-	177.08289858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe