CID 355644

Allylthioacetate

Structural Information

Molecular Formula
C5H8OS
SMILES
CC(=O)SCC=C
InChI
InChI=1S/C5H8OS/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
InChIKey
MIRAUQNBKACECA-UHFFFAOYSA-N
Compound name
S-prop-2-enyl ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

116.02959 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 121.1
[M+Na]+ 139.01881 129.2
[M-H]- 115.02231 122.0
[M+NH4]+ 134.06341 144.4
[M+K]+ 154.99275 128.0
[M+H-H2O]+ 99.026850 116.8
[M+HCOO]- 161.02779 139.3
[M+CH3COO]- 175.04344 168.4
[M+Na-2H]- 137.00426 123.9
[M]+ 116.02904 123.4
[M]- 116.03014 123.4
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

patents stripe