CID 16205719

Be5p77fu6c

Structural Information

Molecular Formula

C₆H₁₁N₃O₃S

SMILES

C/C(=N\OC(=O)NC)/SCC(=O)N

InChI

InChI=1S/C6H11N3O3S/c1-4(13-3-5(7)10)9-12-6(11)8-2/h3H2,1-2H3,(H2,7,10)(H,8,11)/b9-4+

InChIKey

WTYFBTGEGFZOGF-RUDMXATFSA-N

Compound name

(2-amino-2-oxoethyl) (1E)-N-(methylcarbamoyloxy)ethanimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.05211 Da
Monoisotopic Mass: -0.5
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]+	206.05939	144.4
[M+Na]+	228.04133	149.2
[M-H]-	204.04483	145.4
[M+NH4]+	223.08593	162.9
[M+K]+	244.01527	149.0
[M+H-H2O]+	188.04937	137.4
[M+HCOO]-	250.05031	164.4
[M+CH3COO]-	264.06596	191.0
[M+Na-2H]-	226.02678	144.9
[M]+	205.05156	145.8
[M]-	205.05266	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe