PubChemLite - N-acetyl-l-methionine (C7H13NO3S)

Structural Information

Molecular Formula

C₇H₁₃NO₃S

SMILES

CC(=O)N[C@@H](CCSC)C(=O)O

InChI

InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

InChIKey

XUYPXLNMDZIRQH-LURJTMIESA-N

Compound name

(2S)-2-acetamido-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

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]+	192.06889	142.3
[M+Na]+	214.05083	147.2
[M-H]-	190.05433	141.0
[M+NH4]+	209.09543	161.0
[M+K]+	230.02477	146.1
[M+H-H2O]+	174.05887	136.7
[M+HCOO]-	236.05981	157.6
[M+CH3COO]-	250.07546	182.3
[M+Na-2H]-	212.03628	141.7
[M]+	191.06106	144.1
[M]-	191.06216	144.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

192.06889

142.3

[M+Na]+

214.05083

147.2

[M-H]-

190.05433

141.0

[M+NH4]+

209.09543

161.0

[M+K]+

230.02477

146.1

[M+H-H2O]+

174.05887

136.7

[M+HCOO]-

236.05981

157.6

[M+CH3COO]-

250.07546

182.3

[M+Na-2H]-

212.03628

141.7

[M]+

191.06106

144.1

[M]-

191.06216

144.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-acetyl-l-methionine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe