CID 244080

2-(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

121
Patents

166.04524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 132.4
[M+Na]+ 189.034458 140.4
[M-H]- 165.037964 136.2
[M+NH4]+ 184.079063 153.6
[M+K]+ 205.008398 137.5
[M+H-H2O]+ 149.042500 126.8
[M+HCOO]- 211.043441 152.2
[M+CH3COO]- 225.059091 176.4
[M+Na-2H]- 187.019906 137.2
[M]+ 166.04469142 135.2
[M]- 166.04578858 135.2
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