CID 20216915

S-2-propenyl methanesulfinothioate

Structural Information

Molecular Formula
C4H8OS2
SMILES
CS(=O)SCC=C
InChI
InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3
InChIKey
BBZQGJLFMJHRSD-UHFFFAOYSA-N
Compound name
3-methylsulfinylsulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

136.00166 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.00894 122.8
[M+Na]+ 158.99088 130.9
[M-H]- 134.99438 123.4
[M+NH4]+ 154.03548 145.1
[M+K]+ 174.96482 128.2
[M+H-H2O]+ 118.99892 118.1
[M+HCOO]- 180.99986 135.2
[M+CH3COO]- 195.01551 171.3
[M+Na-2H]- 156.97633 123.4
[M]+ 136.00111 125.4
[M]- 136.00221 125.4
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