CID 559206

4-(methylsulfanyl)but-3-yn-1-ol

Structural Information

Molecular Formula
C5H8OS
SMILES
CSC#CCCO
InChI
InChI=1S/C5H8OS/c1-7-5-3-2-4-6/h6H,2,4H2,1H3
InChIKey
YYYVYWHVUASADJ-UHFFFAOYSA-N
Compound name
4-methylsulfanylbut-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

116.02959 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 123.5
[M+Na]+ 139.01881 133.6
[M-H]- 115.02231 123.2
[M+NH4]+ 134.06341 144.1
[M+K]+ 154.99275 131.8
[M+H-H2O]+ 99.026850 113.7
[M+HCOO]- 161.02779 136.1
[M+CH3COO]- 175.04344 174.4
[M+Na-2H]- 137.00426 126.7
[M]+ 116.02904 120.2
[M]- 116.03014 120.2
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

No patent data available for this compound.