CID 229467

3-(ethylsulfanyl)propanal

Structural Information

Molecular Formula
C5H10OS
SMILES
CCSCCC=O
InChI
InChI=1S/C5H10OS/c1-2-7-5-3-4-6/h4H,2-3,5H2,1H3
InChIKey
IJFYCEHUNPYKIH-UHFFFAOYSA-N
Compound name
3-ethylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

118.045235 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.052511 121.8
[M+Na]+ 141.034453 129.8
[M-H]- 117.037959 122.5
[M+NH4]+ 136.079058 145.0
[M+K]+ 157.008393 128.7
[M+H-H2O]+ 101.042495 117.4
[M+HCOO]- 163.043436 140.9
[M+CH3COO]- 177.059086 169.3
[M+Na-2H]- 139.019901 125.8
[M]+ 118.04468642 125.5
[M]- 118.04578358 125.5
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