CID 454741

.alpha.-t ohet deriv.

Structural Information

Molecular Formula
C14H12OS3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CCO
InChI
InChI=1S/C14H12OS3/c15-8-7-10-3-4-13(17-10)14-6-5-12(18-14)11-2-1-9-16-11/h1-6,9,15H,7-8H2
InChIKey
BRBDBSBLGWUNME-UHFFFAOYSA-N
Compound name
2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

71
Patents

292.00504 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01232 166.1
[M+Na]+ 314.99426 179.4
[M-H]- 290.99776 176.5
[M+NH4]+ 310.03886 188.1
[M+K]+ 330.96820 173.1
[M+H-H2O]+ 275.00230 163.1
[M+HCOO]- 337.00324 179.2
[M+CH3COO]- 351.01889 179.6
[M+Na-2H]- 312.97971 162.3
[M]+ 292.00449 171.6
[M]- 292.00559 171.6
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