CID 11480815

1-[2-(methylsulfanyl)phenyl]propan-2-one

Structural Information

Molecular Formula
C10H12OS
SMILES
CC(=O)CC1=CC=CC=C1SC
InChI
InChI=1S/C10H12OS/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6H,7H2,1-2H3
InChIKey
ZVGPMCFSHYYVBH-UHFFFAOYSA-N
Compound name
1-(2-methylsulfanylphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

180.06088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06816 136.5
[M+Na]+ 203.05010 144.6
[M-H]- 179.05360 140.5
[M+NH4]+ 198.09470 157.3
[M+K]+ 219.02404 141.9
[M+H-H2O]+ 163.05814 130.9
[M+HCOO]- 225.05908 154.8
[M+CH3COO]- 239.07473 181.3
[M+Na-2H]- 201.03555 139.0
[M]+ 180.06033 139.4
[M]- 180.06143 139.4
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