CID 82265049

1-[5-methyl-2-(propan-2-ylsulfanyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C12H16OS
SMILES
CC1=CC(=C(C=C1)SC(C)C)C(=O)C
InChI
InChI=1S/C12H16OS/c1-8(2)14-12-6-5-9(3)7-11(12)10(4)13/h5-8H,1-4H3
InChIKey
TVLOQTFJDWXADR-UHFFFAOYSA-N
Compound name
1-(5-methyl-2-propan-2-ylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0922 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09948 144.4
[M+Na]+ 231.08142 152.2
[M-H]- 207.08492 148.5
[M+NH4]+ 226.12602 164.4
[M+K]+ 247.05536 149.5
[M+H-H2O]+ 191.08946 138.8
[M+HCOO]- 253.09040 161.0
[M+CH3COO]- 267.10605 189.3
[M+Na-2H]- 229.06687 144.2
[M]+ 208.09165 147.9
[M]- 208.09275 147.9
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

No patent data available for this compound.