CID 22620921

4-[(methylsulfanyl)methyl]benzaldehyde

Structural Information

Molecular Formula
C9H10OS
SMILES
CSCC1=CC=C(C=C1)C=O
InChI
InChI=1S/C9H10OS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-6H,7H2,1H3
InChIKey
SNLKCTMXEHHZFN-UHFFFAOYSA-N
Compound name
4-(methylsulfanylmethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

166.04524 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 133.6
[M+Na]+ 189.03446 147.0
[M+NH4]+ 184.07906 143.4
[M+K]+ 205.00840 137.5
[M-H]- 165.03796 136.6
[M+Na-2H]- 187.01991 140.7
[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

No literature data available for this compound.

Patent stripe

patents stripe