CID 244080

(benzylsulfanyl)acetaldehyde

Structural Information

Molecular Formula
C9H10OS
SMILES
C1=CC=C(C=C1)CSCC=O
InChI
InChI=1S/C9H10OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKey
DVXJHLBTPJVZEA-UHFFFAOYSA-N
Compound name
2-benzylsulfanylacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

166.04524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 133.7
[M+Na]+ 189.03446 146.7
[M+NH4]+ 184.07906 143.4
[M+K]+ 205.00840 137.0
[M-H]- 165.03796 136.6
[M+Na-2H]- 187.01991 141.0
[M]+ 166.04469 136.9
[M]- 166.04579 136.9
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