CID 12721171

3-(methylthio)benzaldehyde

Structural Information

Molecular Formula
C8H8OS
SMILES
CSC1=CC=CC(=C1)C=O
InChI
InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey
XJNCVVVHUWTVCB-UHFFFAOYSA-N
Compound name
3-methylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

152.02959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 129.2
[M+Na]+ 175.01881 142.8
[M+NH4]+ 170.06341 139.1
[M+K]+ 190.99275 133.5
[M-H]- 151.02231 132.2
[M+Na-2H]- 173.00426 136.5
[M]+ 152.02904 132.6
[M]- 152.03014 132.6
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