CID 66282

Allyl methyl sulfide

Structural Information

Molecular Formula
C4H8S
SMILES
CSCC=C
InChI
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChIKey
NVLPQIPTCCLBEU-UHFFFAOYSA-N
Compound name
3-methylsulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

49
References

1731
Patents

88.03467 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.041946 116.2
[M+Na]+ 111.02389 127.6
[M+NH4]+ 106.06849 126.0
[M+K]+ 126.99783 119.0
[M-H]- 87.027394 117.0
[M+Na-2H]- 109.00934 120.7
[M]+ 88.034121 118.5
[M]- 88.035219 118.5
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