CID 70336

942-91-6

Structural Information

Molecular Formula

C₉H₈O₂S₂

SMILES

C1=CC=C(C=C1)C(=S)SCC(=O)O

InChI

InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

InChIKey

XBEIANFIOZTEDE-UHFFFAOYSA-N

Compound name

2-(benzenecarbonothioylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 941
Patents: 211.99657 Da
Monoisotopic Mass: 2.5
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]+	213.00385	142.3
[M+Na]+	234.98579	152.7
[M+NH4]+	230.03039	150.7
[M+K]+	250.95973	143.7
[M-H]-	210.98929	143.6
[M+Na-2H]-	232.97124	146.8
[M]+	211.99602	145.0
[M]-	211.99712	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe