CID 561374

Sulfoxide, methyl phenethyl

Structural Information

Molecular Formula
C9H12OS
SMILES
CS(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C9H12OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
QAEIGILCOVDUQL-UHFFFAOYSA-N
Compound name
2-methylsulfinylethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

168.06088 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 133.2
[M+Na]+ 191.050098 140.9
[M-H]- 167.053604 137.1
[M+NH4]+ 186.094703 154.3
[M+K]+ 207.024038 138.4
[M+H-H2O]+ 151.058140 127.6
[M+HCOO]- 213.059081 151.9
[M+CH3COO]- 227.074731 177.3
[M+Na-2H]- 189.035546 136.9
[M]+ 168.06033142 135.4
[M]- 168.06142858 135.4
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