CID 53230022

Thio-l-citrulline

Structural Information

Molecular Formula

C₆H₁₃N₃O₂S

SMILES

C(C[C@@H](C(=O)S)N)CNC(=O)N

InChI

InChI=1S/C6H13N3O2S/c7-4(5(10)12)2-1-3-9-6(8)11/h4H,1-3,7H2,(H,10,12)(H3,8,9,11)/t4-/m0/s1

InChIKey

VFTIJOHMEIZFTN-BYPYZUCNSA-N

Compound name

(2S)-2-amino-5-(carbamoylamino)pentanethioic S-acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 643
Patents: 191.07285 Da
Monoisotopic Mass: -1.5
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	142.4
[M+Na]+	214.06207	146.7
[M+NH4]+	209.10667	147.9
[M+K]+	230.03601	142.9
[M-H]-	190.06557	141.1
[M+Na-2H]-	212.04752	142.5
[M]+	191.07230	142.3
[M]-	191.07340	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe