CID 3086865

112446-51-2

Structural Information

Molecular Formula
C19H21Cl3N2S
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC(=C(C=C2)Cl)Cl)N3CCN(CC3)C
InChI
InChI=1S/C19H21Cl3N2S/c1-13(24-9-7-23(2)8-10-24)16-11-14(20)3-6-19(16)25-15-4-5-17(21)18(22)12-15/h3-6,11-13H,7-10H2,1-2H3
InChIKey
UMBXJYUYVQBXTI-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0491 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.05638 188.3
[M+Na]+ 437.03832 196.0
[M-H]- 413.04182 192.9
[M+NH4]+ 432.08292 198.4
[M+K]+ 453.01226 188.1
[M+H-H2O]+ 397.04636 180.1
[M+HCOO]- 459.04730 184.6
[M+CH3COO]- 473.06295 195.9
[M+Na-2H]- 435.02377 184.0
[M]+ 414.04855 190.3
[M]- 414.04965 190.3
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

patents stripe