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
9
Annotation Hits

168
References

7081
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 117.3
[M+Na]+ 127.01881 125.7
[M-H]- 103.02231 118.2
[M+NH4]+ 122.06341 141.1
[M+K]+ 142.99275 124.9
[M+H-H2O]+ 87.026850 113.1
[M+HCOO]- 149.02779 136.7
[M+CH3COO]- 163.04344 166.3
[M+Na-2H]- 125.00426 121.8
[M]+ 104.02904 120.6
[M]- 104.03014 120.6
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