CID 134433966

Mfcd35105540

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

C1CS(=N)(=O)CCC1C(=O)O

InChI

InChI=1S/C6H11NO3S/c7-11(10)3-1-5(2-4-11)6(8)9/h5,7H,1-4H2,(H,8,9)

InChIKey

NLSAIFKVCSMQPM-UHFFFAOYSA-N

Compound name

1-imino-1-oxothiane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 177.04596 Da
Monoisotopic Mass: 0.9
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]+	178.05324	133.0
[M+Na]+	200.03518	139.3
[M-H]-	176.03868	135.0
[M+NH4]+	195.07978	154.2
[M+K]+	216.00912	137.1
[M+H-H2O]+	160.04322	128.7
[M+HCOO]-	222.04416	148.3
[M+CH3COO]-	236.05981	174.7
[M+Na-2H]-	198.02063	136.3
[M]+	177.04541	129.5
[M]-	177.04651	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe