CID 13939273

Arctinol a

Structural Information

Molecular Formula

C₁₂H₁₀OS₂

SMILES

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

InChI

InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3

InChIKey

APCVAJQBZZMWEY-UHFFFAOYSA-N

Compound name

[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.0173 Da
Monoisotopic Mass: 2.9
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]+	235.024576	163.1
[M+Na]+	257.006518	177.7
[M-H]-	233.010024	169.0
[M+NH4]+	252.051123	183.5
[M+K]+	272.980458	171.0
[M+H-H2O]+	217.014560	152.7
[M+HCOO]-	279.015501	174.2
[M+CH3COO]-	293.031151	175.1
[M+Na-2H]-	254.991966	160.0
[M]+	234.01675142	162.5
[M]-	234.01784858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe