CID 90139494

4-hydroxy-1-imino-1lambda6-thian-1-one

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

C1CS(=N)(=O)CCC1O

InChI

InChI=1S/C5H11NO2S/c6-9(8)3-1-5(7)2-4-9/h5-7H,1-4H2

InChIKey

SUMHVNZFIBGRFL-UHFFFAOYSA-N

Compound name

1-imino-1-oxothian-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 149.05106 Da
Monoisotopic Mass: 0.8
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]+	150.058336	126.2
[M+Na]+	172.040278	133.1
[M-H]-	148.043784	128.4
[M+NH4]+	167.084883	148.8
[M+K]+	188.014218	130.8
[M+H-H2O]+	132.048320	122.1
[M+HCOO]-	194.049261	142.5
[M+CH3COO]-	208.064911	169.5
[M+Na-2H]-	170.025726	130.9
[M]+	149.05051142	122.2
[M]-	149.05160858	122.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe