CID 102601926

3-(methyl-d3-thio)propionaldehyde

Structural Information

Molecular Formula
C4H8S
SMILES
[2H]C([2H])([2H])CCC=S
InChI
InChI=1S/C4H8S/c1-2-3-4-5/h4H,2-3H2,1H3/i1D3
InChIKey
QYYAEQQRMTZUPJ-FIBGUPNXSA-N
Compound name
4,4,4-trideuteriobutanethial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

91.053505 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 92.060781 118.7
[M+Na]+ 114.042723 126.3
[M-H]- 90.046229 119.2
[M+NH4]+ 109.087328 142.7
[M+K]+ 130.016663 125.2
[M+H-H2O]+ 74.050765 114.0
[M+HCOO]- 136.051706 136.9
[M+CH3COO]- 150.067356 165.5
[M+Na-2H]- 112.028171 124.3
[M]+ 91.05295642 121.0
[M]- 91.05405358 121.0
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

No patent data available for this compound.