CID 134433966

2995328-75-9

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: 4
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]+	178.053236	133.0
[M+Na]+	200.035178	139.3
[M-H]-	176.038684	135.0
[M+NH4]+	195.079783	154.2
[M+K]+	216.009118	137.1
[M+H-H2O]+	160.043220	128.7
[M+HCOO]-	222.044161	148.3
[M+CH3COO]-	236.059811	174.7
[M+Na-2H]-	198.020626	136.3
[M]+	177.04541142	129.5
[M]-	177.04650858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe