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]+ 117.036866 123.5
[M+Na]+ 139.018808 133.6
[M-H]- 115.022314 123.2
[M+NH4]+ 134.063413 144.1
[M+K]+ 154.992748 131.8
[M+H-H2O]+ 99.026850 113.7
[M+HCOO]- 161.027791 136.1
[M+CH3COO]- 175.043441 174.4
[M+Na-2H]- 137.004256 126.7
[M]+ 116.02904142 120.2
[M]- 116.03013858 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.