CID 3640427

331461-96-2

Structural Information

Molecular Formula
C22H18Cl2O2S
SMILES
CC1=CC(=CC=C1)SCC(=O)C2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H18Cl2O2S/c1-15-3-2-4-19(11-15)27-14-22(25)17-6-8-18(9-7-17)26-13-16-5-10-20(23)21(24)12-16/h2-12H,13-14H2,1H3
InChIKey
RUXIPSQZZBPOJF-UHFFFAOYSA-N
Compound name
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(3-methylphenyl)sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.04047 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.047746 192.7
[M+Na]+ 439.029688 201.8
[M-H]- 415.033194 202.0
[M+NH4]+ 434.074293 205.2
[M+K]+ 455.003628 193.6
[M+H-H2O]+ 399.037730 185.3
[M+HCOO]- 461.038671 200.8
[M+CH3COO]- 475.054321 202.8
[M+Na-2H]- 437.015136 191.5
[M]+ 416.03992142 200.9
[M]- 416.04101858 200.9
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.