CID 22758088

37631-93-9

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

C1CSCCC1(CC(=O)O)N

InChI

InChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)

InChIKey

AGEPUGUICFKKBP-UHFFFAOYSA-N

Compound name

2-(4-aminothian-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 175.0667 Da
Monoisotopic Mass: -1.9
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]+	176.07398	136.7
[M+Na]+	198.05592	141.2
[M-H]-	174.05942	137.6
[M+NH4]+	193.10052	157.5
[M+K]+	214.02986	139.2
[M+H-H2O]+	158.06396	132.0
[M+HCOO]-	220.06490	150.5
[M+CH3COO]-	234.08055	175.4
[M+Na-2H]-	196.04137	138.9
[M]+	175.06615	132.0
[M]-	175.06725	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe