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: 29
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	133.1
[M+Na]+	183.04502	137.8
[M-H]-	159.04852	134.6
[M+NH4]+	178.08962	153.3
[M+K]+	199.01896	136.2
[M+H-H2O]+	143.05306	128.0
[M+HCOO]-	205.05400	146.8
[M+CH3COO]-	219.06965	171.6
[M+Na-2H]-	181.03047	134.5
[M]+	160.05525	129.9
[M]-	160.05635	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe