CID 87082512

4-ethynylthian-4-ol

Structural Information

Molecular Formula
C7H10OS
SMILES
C#CC1(CCSCC1)O
InChI
InChI=1S/C7H10OS/c1-2-7(8)3-5-9-6-4-7/h1,8H,3-6H2
InChIKey
UOJVNGHCLBETMY-UHFFFAOYSA-N
Compound name
4-ethynylthian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

142.04524 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.05252 132.2
[M+Na]+ 165.03446 141.7
[M-H]- 141.03796 134.1
[M+NH4]+ 160.07906 153.3
[M+K]+ 181.00840 137.7
[M+H-H2O]+ 125.04250 122.7
[M+HCOO]- 187.04344 142.0
[M+CH3COO]- 201.05909 177.2
[M+Na-2H]- 163.01991 135.6
[M]+ 142.04469 124.3
[M]- 142.04579 124.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe