CID 4989296

763126-14-3

Structural Information

Molecular Formula
C23H21Cl2NO2S
SMILES
COC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)SCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H21Cl2NO2S/c1-28-19-7-3-17(4-8-19)23(27)12-13-26-18-5-9-20(10-6-18)29-15-16-2-11-21(24)22(25)14-16/h2-11,14,26H,12-13,15H2,1H3
InChIKey
GBGQGEWGGNORNL-UHFFFAOYSA-N
Compound name
3-[4-[(3,4-dichlorophenyl)methylsulfanyl]anilino]-1-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.06702 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07430 201.3
[M+Na]+ 468.05624 209.0
[M-H]- 444.05974 210.1
[M+NH4]+ 463.10084 212.1
[M+K]+ 484.03018 200.5
[M+H-H2O]+ 428.06428 193.4
[M+HCOO]- 490.06522 210.0
[M+CH3COO]- 504.08087 229.1
[M+Na-2H]- 466.04169 200.2
[M]+ 445.06647 209.2
[M]- 445.06757 209.2
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.