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]+ 417.04775 192.7
[M+Na]+ 439.02969 201.8
[M-H]- 415.03319 202.0
[M+NH4]+ 434.07429 205.2
[M+K]+ 455.00363 193.6
[M+H-H2O]+ 399.03773 185.3
[M+HCOO]- 461.03867 200.8
[M+CH3COO]- 475.05432 202.8
[M+Na-2H]- 437.01514 191.5
[M]+ 416.03992 200.9
[M]- 416.04102 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.