CID 21614462

3-(methylsulfonyl)propanal

Structural Information

Molecular Formula
C4H8O3S
SMILES
CS(=O)(=O)CCC=O
InChI
InChI=1S/C4H8O3S/c1-8(6,7)4-2-3-5/h3H,2,4H2,1H3
InChIKey
JOQZPDSWHWNHSJ-UHFFFAOYSA-N
Compound name
3-methylsulfonylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

391
Patents

136.01941 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.02669 123.2
[M+Na]+ 159.00863 132.3
[M-H]- 135.01213 124.3
[M+NH4]+ 154.05323 145.6
[M+K]+ 174.98257 131.4
[M+H-H2O]+ 119.01667 119.2
[M+HCOO]- 181.01761 142.0
[M+CH3COO]- 195.03326 168.6
[M+Na-2H]- 156.99408 128.4
[M]+ 136.01886 127.6
[M]- 136.01996 127.6
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