CID 95919

Phenetole, beta,beta'-thiodi-

Structural Information

Molecular Formula
C16H18O2S
SMILES
C1=CC=C(C=C1)OCCSCCOC2=CC=CC=C2
InChI
InChI=1S/C16H18O2S/c1-3-7-15(8-4-1)17-11-13-19-14-12-18-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
XZRMSBPTNNMHQE-UHFFFAOYSA-N
Compound name
2-(2-phenoxyethylsulfanyl)ethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

274.10275 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11003 162.1
[M+Na]+ 297.09197 168.2
[M-H]- 273.09547 168.2
[M+NH4]+ 292.13657 178.5
[M+K]+ 313.06591 163.9
[M+H-H2O]+ 257.10001 154.2
[M+HCOO]- 319.10095 181.3
[M+CH3COO]- 333.11660 195.8
[M+Na-2H]- 295.07742 166.1
[M]+ 274.10220 166.9
[M]- 274.10330 166.9
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