CID 74501

1-(4-(methylthio)phenyl)ethan-1-one

Structural Information

Molecular Formula
C9H10OS
SMILES
CC(=O)C1=CC=C(C=C1)SC
InChI
InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChIKey
JECUZQLBQKNEMW-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1320
Patents

166.04524 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 131.9
[M+Na]+ 189.034458 140.4
[M-H]- 165.037964 136.2
[M+NH4]+ 184.079063 153.3
[M+K]+ 205.008398 138.0
[M+H-H2O]+ 149.042500 126.6
[M+HCOO]- 211.043441 150.6
[M+CH3COO]- 225.059091 178.3
[M+Na-2H]- 187.019906 134.9
[M]+ 166.04469142 134.5
[M]- 166.04578858 134.5
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