CID 448878

N-carbamyl-d-methionine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃S

SMILES

CSCC[C@H](C(=O)O)NC(=O)N

InChI

InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

InChIKey

DEWDMTSMCKXBNP-SCSAIBSYSA-N

Compound name

(2R)-2-(carbamoylamino)-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 232
Patents: 192.05687 Da
Monoisotopic Mass: -0.5
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]+	193.06415	141.8
[M+Na]+	215.04609	146.1
[M-H]-	191.04959	139.8
[M+NH4]+	210.09069	159.6
[M+K]+	231.02003	144.8
[M+H-H2O]+	175.05413	135.7
[M+HCOO]-	237.05507	157.6
[M+CH3COO]-	251.07072	183.8
[M+Na-2H]-	213.03154	141.0
[M]+	192.05632	141.2
[M]-	192.05742	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe