CID 2733514

L-thiocitrulline

Structural Information

Molecular Formula

C₆H₁₃N₃O₂S

SMILES

C(C[C@@H](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)/t4-/m0/s1

InChIKey

BKGWACHYAMTLAF-BYPYZUCNSA-N

Compound name

(2S)-2-amino-5-(carbamothioylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
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	142.1
[M+Na]+	214.06207	145.7
[M-H]-	190.06557	139.5
[M+NH4]+	209.10667	159.3
[M+K]+	230.03601	143.5
[M+H-H2O]+	174.07011	135.6
[M+HCOO]-	236.07105	157.9
[M+CH3COO]-	250.08670	186.5
[M+Na-2H]-	212.04752	140.6
[M]+	191.07230	138.2
[M]-	191.07340	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe