CID 22404511

2-(thiophen-2-yl)pent-4-yn-2-ol

Structural Information

Molecular Formula
C9H10OS
SMILES
CC(CC#C)(C1=CC=CS1)O
InChI
InChI=1S/C9H10OS/c1-3-6-9(2,10)8-5-4-7-11-8/h1,4-5,7,10H,6H2,2H3
InChIKey
FRDXQRCETRRHQG-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylpent-4-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

166.04524 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 144.8
[M+Na]+ 189.03446 155.5
[M-H]- 165.03796 146.8
[M+NH4]+ 184.07906 165.0
[M+K]+ 205.00840 151.6
[M+H-H2O]+ 149.04250 134.2
[M+HCOO]- 211.04344 156.9
[M+CH3COO]- 225.05909 182.4
[M+Na-2H]- 187.01991 146.3
[M]+ 166.04469 140.8
[M]- 166.04579 140.8
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