CID 46842526

Arctinol b

Structural Information

Molecular Formula
C13H12O2S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)O
InChI
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
InChIKey
RVVLUQPXASICPK-UHFFFAOYSA-N
Compound name
1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

264.02786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03514 172.2
[M+Na]+ 287.01708 185.1
[M-H]- 263.02058 176.6
[M+NH4]+ 282.06168 190.5
[M+K]+ 302.99102 178.5
[M+H-H2O]+ 247.02512 161.7
[M+HCOO]- 309.02606 180.8
[M+CH3COO]- 323.04171 182.7
[M+Na-2H]- 285.00253 167.6
[M]+ 264.02731 170.9
[M]- 264.02841 170.9
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