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

40
Patents

142.04524 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.052516 132.2
[M+Na]+ 165.034458 141.7
[M-H]- 141.037964 134.1
[M+NH4]+ 160.079063 153.3
[M+K]+ 181.008398 137.7
[M+H-H2O]+ 125.042500 122.7
[M+HCOO]- 187.043441 142.0
[M+CH3COO]- 201.059091 177.2
[M+Na-2H]- 163.019906 135.6
[M]+ 142.04469142 124.3
[M]- 142.04578858 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