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]+	192.068886	142.3
[M+Na]+	214.050828	147.2
[M-H]-	190.054334	141.0
[M+NH4]+	209.095433	161.0
[M+K]+	230.024768	146.1
[M+H-H2O]+	174.058870	136.7
[M+HCOO]-	236.059811	157.6
[M+CH3COO]-	250.075461	182.3
[M+Na-2H]-	212.036276	141.7
[M]+	191.06106142	144.1
[M]-	191.06215858	144.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

192.068886

142.3

[M+Na]+

214.050828

147.2

[M-H]-

190.054334

141.0

[M+NH4]+

209.095433

161.0

[M+K]+

230.024768

146.1

[M+H-H2O]+

174.058870

136.7

[M+HCOO]-

236.059811

157.6

[M+CH3COO]-

250.075461

182.3

[M+Na-2H]-

212.036276

141.7

[M]+

191.06106142

144.1

[M]-

191.06215858

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