CID 3050252

Vufb-12389

Structural Information

Molecular Formula
C19H23ClN2S
SMILES
CN1CCN(CC1)CCC2=CC=CC=C2SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H23ClN2S/c1-21-12-14-22(15-13-21)11-10-16-4-2-3-5-19(16)23-18-8-6-17(20)7-9-18/h2-9H,10-15H2,1H3
InChIKey
IOELZZXKDKBAEK-UHFFFAOYSA-N
Compound name
1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.12704 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13432 180.1
[M+Na]+ 369.11626 186.7
[M-H]- 345.11976 185.9
[M+NH4]+ 364.16086 191.9
[M+K]+ 385.09020 178.9
[M+H-H2O]+ 329.12430 170.4
[M+HCOO]- 391.12524 187.6
[M+CH3COO]- 405.14089 189.0
[M+Na-2H]- 367.10171 179.5
[M]+ 346.12649 180.3
[M]- 346.12759 180.3
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

No patent data available for this compound.