CID 3086875

112446-56-7

Structural Information

Molecular Formula
C21H25Cl3N2OS
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC(=C(C=C2)Cl)Cl)N3CCN(CC3)CCOC
InChI
InChI=1S/C21H25Cl3N2OS/c1-15(26-9-7-25(8-10-26)11-12-27-2)18-13-16(22)3-6-21(18)28-17-4-5-19(23)20(24)14-17/h3-6,13-15H,7-12H2,1-2H3
InChIKey
YYYQCJRFRWSBHS-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]ethyl]-4-(2-methoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.07532 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08260 199.0
[M+Na]+ 481.06454 205.7
[M-H]- 457.06804 203.3
[M+NH4]+ 476.10914 207.4
[M+K]+ 497.03848 198.0
[M+H-H2O]+ 441.07258 190.4
[M+HCOO]- 503.07352 194.9
[M+CH3COO]- 517.08917 205.7
[M+Na-2H]- 479.04999 194.1
[M]+ 458.07477 203.1
[M]- 458.07587 203.1
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.