CID 192579

S-methyl phosphocysteine

Structural Information

Molecular Formula

C₄H₁₀NO₅PS

SMILES

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

InChI

InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

InChIKey

IIALWEPLPCANHU-VKHMYHEASA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 20
Patents: 215.00172 Da
Monoisotopic Mass: -4.4
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]+	216.00900	143.1
[M+Na]+	237.99094	147.8
[M-H]-	213.99444	137.4
[M+NH4]+	233.03554	159.3
[M+K]+	253.96488	146.1
[M+H-H2O]+	197.99898	135.8
[M+HCOO]-	259.99992	161.1
[M+CH3COO]-	274.01557	179.2
[M+Na-2H]-	235.97639	141.2
[M]+	215.00117	143.1
[M]-	215.00227	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe