CID 3080775

S-methylthiocysteine

Structural Information

Molecular Formula

C₄H₉NO₂S₂

SMILES

CSSC[C@@H](C(=O)O)N

InChI

InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey

PYFNLWPQPNXHCS-VKHMYHEASA-N

Compound name

(2R)-2-amino-3-(methyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 39
Patents: 167.00748 Da
Monoisotopic Mass: -2.7
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]+	168.01476	131.8
[M+Na]+	189.99670	137.6
[M-H]-	166.00020	129.8
[M+NH4]+	185.04130	151.1
[M+K]+	205.97064	134.5
[M+H-H2O]+	150.00474	126.3
[M+HCOO]-	212.00568	141.7
[M+CH3COO]-	226.02133	176.3
[M+Na-2H]-	187.98215	130.6
[M]+	167.00693	132.0
[M]-	167.00803	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe