CID 145875169

2168527-74-8

Structural Information

Molecular Formula

C₅H₇NO₂S₂

SMILES

C(CSCC(=O)O)N=C=S

InChI

InChI=1S/C5H7NO2S2/c7-5(8)3-10-2-1-6-4-9/h1-3H2,(H,7,8)

InChIKey

PBIFXGKRCHYJCA-UHFFFAOYSA-N

Compound name

2-(2-isothiocyanatoethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.99182 Da
Monoisotopic Mass: 1.8
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]+	177.99910	137.2
[M+Na]+	199.98104	144.8
[M+NH4]+	195.02564	144.5
[M+K]+	215.95498	136.4
[M-H]-	175.98454	136.4
[M+Na-2H]-	197.96649	138.5
[M]+	176.99127	138.6
[M]-	176.99237	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.