CID 441491

Propanethial s-oxide

Structural Information

Molecular Formula
C3H6OS
SMILES
CCC=S=O
InChI
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
InChIKey
BAZSXBOAXJLRNH-UHFFFAOYSA-N
Compound name
1-sulfinylpropane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

654
Patents

90.01394 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 115.5
[M+Na]+ 113.00316 126.6
[M+NH4]+ 108.04776 124.6
[M+K]+ 128.97710 118.6
[M-H]- 89.006664 115.5
[M+Na-2H]- 110.98861 119.5
[M]+ 90.013391 117.4
[M]- 90.014489 117.4
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