CID 117953716

3-ethynylthietan-3-ol

Structural Information

Molecular Formula
C5H6OS
SMILES
C#CC1(CSC1)O
InChI
InChI=1S/C5H6OS/c1-2-5(6)3-7-4-5/h1,6H,3-4H2
InChIKey
IUJJLFDHCMBGPX-UHFFFAOYSA-N
Compound name
3-ethynylthietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

114.01394 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.021216 117.1
[M+Na]+ 137.003158 125.9
[M-H]- 113.006664 119.7
[M+NH4]+ 132.047763 133.3
[M+K]+ 152.977098 127.3
[M+H-H2O]+ 97.011200 103.7
[M+HCOO]- 159.012141 128.4
[M+CH3COO]- 173.027791 176.8
[M+Na-2H]- 134.988606 121.7
[M]+ 114.01339142 119.7
[M]- 114.01448858 119.7
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