CID 3353976

Thiocitrulline

Structural Information

Molecular Formula

C₆H₁₃N₃O₂S

SMILES

C(CC(C(=O)O)N)CNC(=S)N

InChI

InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)

InChIKey

BKGWACHYAMTLAF-UHFFFAOYSA-N

Compound name

2-amino-5-(carbamothioylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 49
References: 1607
Patents: 191.07285 Da
Monoisotopic Mass: -3.7
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]+	192.08013	142.2
[M+Na]+	214.06207	145.9
[M+NH4]+	209.10667	147.4
[M+K]+	230.03601	142.5
[M-H]-	190.06557	140.4
[M+Na-2H]-	212.04752	141.8
[M]+	191.07230	141.8
[M]-	191.07340	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe