CID 684551

1-acetyl-2-thiohydantoin

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CC(=O)N1CC(=O)NC1=S

InChI

InChI=1S/C5H6N2O2S/c1-3(8)7-2-4(9)6-5(7)10/h2H2,1H3,(H,6,9,10)

InChIKey

DDWXNUFFAFBJDG-UHFFFAOYSA-N

Compound name

1-acetyl-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 111
Patents: 158.015 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]+	159.022276	131.3
[M+Na]+	181.004218	140.6
[M-H]-	157.007724	131.5
[M+NH4]+	176.048823	151.4
[M+K]+	196.978158	138.1
[M+H-H2O]+	141.012260	125.9
[M+HCOO]-	203.013201	145.6
[M+CH3COO]-	217.028851	170.6
[M+Na-2H]-	178.989666	130.6
[M]+	158.01445142	129.9
[M]-	158.01554858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe