CID 17753929

S-butyryl-cystein

Structural Information

Molecular Formula

C₇H₁₃NO₃S

SMILES

CCCC(=O)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1

InChIKey

QARMATOLSBVIJD-YFKPBYRVSA-N

Compound name

(2R)-2-amino-3-butanoylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 191.06161 Da
Monoisotopic Mass: -2.1
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]+	192.068886	142.7
[M+Na]+	214.050828	147.6
[M-H]-	190.054334	140.8
[M+NH4]+	209.095433	161.1
[M+K]+	230.024768	146.1
[M+H-H2O]+	174.058870	137.1
[M+HCOO]-	236.059811	157.3
[M+CH3COO]-	250.075461	181.7
[M+Na-2H]-	212.036276	141.0
[M]+	191.06106142	143.4
[M]-	191.06215858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe