CID 23436119

Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CNC(CCSC)C(=O)OC

InChI

InChI=1S/C7H15NO2S/c1-8-6(4-5-11-3)7(9)10-2/h6,8H,4-5H2,1-3H3

InChIKey

CBAKLEVLBHBVOC-UHFFFAOYSA-N

Compound name

methyl 2-(methylamino)-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 177.08235 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]+	178.08963	139.7
[M+Na]+	200.07157	145.2
[M-H]-	176.07507	139.8
[M+NH4]+	195.11617	159.9
[M+K]+	216.04551	144.7
[M+H-H2O]+	160.07961	134.0
[M+HCOO]-	222.08055	157.1
[M+CH3COO]-	236.09620	182.9
[M+Na-2H]-	198.05702	140.6
[M]+	177.08180	143.3
[M]-	177.08290	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe