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

28
Patents

114.01394 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.02122 117.1
[M+Na]+ 137.00316 125.9
[M-H]- 113.00666 119.7
[M+NH4]+ 132.04776 133.3
[M+K]+ 152.97710 127.3
[M+H-H2O]+ 97.011200 103.7
[M+HCOO]- 159.01214 128.4
[M+CH3COO]- 173.02779 176.8
[M+Na-2H]- 134.98861 121.7
[M]+ 114.01339 119.7
[M]- 114.01449 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