CID 17926402

137103-09-4

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

C1CSCCC1CC(=O)O

InChI

InChI=1S/C7H12O2S/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)

InChIKey

TXNUYSZERASPCT-UHFFFAOYSA-N

Compound name

2-(thian-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 160.0558 Da
Monoisotopic Mass: 1.1
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]+	161.06308	132.9
[M+Na]+	183.04502	142.0
[M+NH4]+	178.08962	141.6
[M+K]+	199.01896	135.1
[M-H]-	159.04852	134.0
[M+Na-2H]-	181.03047	136.6
[M]+	160.05525	134.7
[M]-	160.05635	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe