CID 559567

1-(methylsulfanyl)prop-1-yne

Structural Information

Molecular Formula
C4H6S
SMILES
CC#CSC
InChI
InChI=1S/C4H6S/c1-3-4-5-2/h1-2H3
InChIKey
FVFHHUSWPZZVQC-UHFFFAOYSA-N
Compound name
1-methylsulfanylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

86.01902 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.026296 114.8
[M+Na]+ 109.00824 125.8
[M-H]- 85.011744 116.1
[M+NH4]+ 104.05284 137.2
[M+K]+ 124.98218 124.7
[M+H-H2O]+ 69.016280 105.3
[M+HCOO]- 131.01722 128.8
[M+CH3COO]- 145.03287 173.1
[M+Na-2H]- 106.99369 119.1
[M]+ 86.018471 111.8
[M]- 86.019569 111.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe