CID 350625

(r)c(r)s-s-propylcysteine sulfoxide

Structural Information

Molecular Formula

C₆H₁₃NO₃S

SMILES

CCCS(=O)CC(C(=O)O)N

InChI

InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

InChIKey

JZKMSAGUCSIIAH-UHFFFAOYSA-N

Compound name

2-amino-3-propylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 236
Patents: 179.06161 Da
Monoisotopic Mass: -3.4
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]+	180.068886	138.4
[M+Na]+	202.050828	143.7
[M-H]-	178.054334	136.7
[M+NH4]+	197.095433	157.2
[M+K]+	218.024768	142.4
[M+H-H2O]+	162.058870	133.0
[M+HCOO]-	224.059811	153.4
[M+CH3COO]-	238.075461	179.5
[M+Na-2H]-	200.036276	137.2
[M]+	179.06106142	138.9
[M]-	179.06215858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe