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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02458 163.1
[M+Na]+ 257.00652 177.7
[M-H]- 233.01002 169.0
[M+NH4]+ 252.05112 183.5
[M+K]+ 272.98046 171.0
[M+H-H2O]+ 217.01456 152.7
[M+HCOO]- 279.01550 174.2
[M+CH3COO]- 293.03115 175.1
[M+Na-2H]- 254.99197 160.0
[M]+ 234.01675 162.5
[M]- 234.01785 162.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe