CID 182071

Arctic acid

Structural Information

Molecular Formula

C₁₂H₈O₂S₂

SMILES

CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)

InChIKey

SJVJMFXCINSXFF-UHFFFAOYSA-N

Compound name

5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 247.99657 Da
Monoisotopic Mass: 3.6
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]+	249.00385	143.1
[M+Na]+	270.98579	154.0
[M+NH4]+	266.03039	148.5
[M+K]+	286.95973	145.4
[M-H]-	246.98929	138.0
[M+Na-2H]-	268.97124	145.8
[M]+	247.99602	143.2
[M]-	247.99712	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe