CID 18218234

Prolylcysteine

Structural Information

Molecular Formula

C₈H₁₄N₂O₃S

SMILES

C1CC(NC1)C(=O)NC(CS)C(=O)O

InChI

InChI=1S/C8H14N2O3S/c11-7(5-2-1-3-9-5)10-6(4-14)8(12)13/h5-6,9,14H,1-4H2,(H,10,11)(H,12,13)

InChIKey

HXNYBZQLBWIADP-UHFFFAOYSA-N

Compound name

2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.07251 Da
Monoisotopic Mass: -3.8
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]+	219.07979	149.7
[M+Na]+	241.06173	153.3
[M-H]-	217.06523	148.5
[M+NH4]+	236.10633	166.8
[M+K]+	257.03567	151.3
[M+H-H2O]+	201.06977	143.5
[M+HCOO]-	263.07071	161.7
[M+CH3COO]-	277.08636	181.7
[M+Na-2H]-	239.04718	147.2
[M]+	218.07196	146.3
[M]-	218.07306	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe