CID 4208766

Dl-methionine, n-(2-cyanoethyl)-

Structural Information

Molecular Formula

C₈H₁₄N₂O₂S

SMILES

CSCCC(C(=O)O)NCCC#N

InChI

InChI=1S/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)

InChIKey

LHCHRAHJOLPBDV-UHFFFAOYSA-N

Compound name

2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 202.0776 Da
Monoisotopic Mass: -2.2
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]+	203.08488	147.2
[M+Na]+	225.06682	153.8
[M-H]-	201.07032	146.9
[M+NH4]+	220.11142	163.9
[M+K]+	241.04076	152.9
[M+H-H2O]+	185.07486	135.1
[M+HCOO]-	247.07580	160.0
[M+CH3COO]-	261.09145	197.0
[M+Na-2H]-	223.05227	147.6
[M]+	202.07705	144.3
[M]-	202.07815	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe