CID 18635

3-(methylthio)propionaldehyde

Structural Information

Molecular Formula
C4H8OS
SMILES
CSCCC=O
InChI
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKey
CLUWOWRTHNNBBU-UHFFFAOYSA-N
Compound name
3-methylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

168
References

5980
Patents

104.02959 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.03687 119.5
[M+Na]+ 127.01881 130.4
[M+NH4]+ 122.06341 128.7
[M+K]+ 142.99275 122.3
[M-H]- 103.02231 119.8
[M+Na-2H]- 125.00426 123.5
[M]+ 104.02904 121.5
[M]- 104.03014 121.5
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