CID 24066914

(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methanol

Structural Information

Molecular Formula
C13H10OS2
SMILES
C=CC#CC1=CC=C(S1)C2=CC=C(S2)CO
InChI
InChI=1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2
InChIKey
OWMCNWKJRDTTBD-UHFFFAOYSA-N
Compound name
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.0173 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02458 168.2
[M+Na]+ 269.00652 182.7
[M-H]- 245.01002 174.0
[M+NH4]+ 264.05112 188.1
[M+K]+ 284.98046 175.2
[M+H-H2O]+ 229.01456 157.6
[M+HCOO]- 291.01550 179.1
[M+CH3COO]- 305.03115 179.7
[M+Na-2H]- 266.99197 164.5
[M]+ 246.01675 167.2
[M]- 246.01785 167.2
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