CID 37150

(3-thenylthio)acetic acid sodium salt

Structural Information

Molecular Formula

C₇H₈O₂S₂

SMILES

C1=CSC=C1CSCC(=O)O

InChI

InChI=1S/C7H8O2S2/c8-7(9)5-11-4-6-1-2-10-3-6/h1-3H,4-5H2,(H,8,9)

InChIKey

DSWBMKLXQKVTDK-UHFFFAOYSA-N

Compound name

2-(thiophen-3-ylmethylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 187.99657 Da
Monoisotopic Mass: 1.6
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]+	189.00385	138.1
[M+Na]+	210.98579	146.3
[M-H]-	186.98929	140.5
[M+NH4]+	206.03039	159.5
[M+K]+	226.95973	142.7
[M+H-H2O]+	170.99383	133.2
[M+HCOO]-	232.99477	151.1
[M+CH3COO]-	247.01042	175.6
[M+Na-2H]-	208.97124	137.7
[M]+	187.99602	140.9
[M]-	187.99712	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe