CID 3051709

Vufb-12257

Structural Information

Molecular Formula
C19H23ClN2S
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2)N3CCN(CC3)C
InChI
InChI=1S/C19H23ClN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKey
SNLQJRLBVNLLEY-UHFFFAOYSA-N
Compound name
1-[1-(5-chloro-2-phenylsulfanylphenyl)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 179.5
[M+Na]+ 369.11626 185.7
[M-H]- 345.11976 185.4
[M+NH4]+ 364.16086 191.2
[M+K]+ 385.09020 178.5
[M+H-H2O]+ 329.12430 170.0
[M+HCOO]- 391.12524 186.0
[M+CH3COO]- 405.14089 188.4
[M+Na-2H]- 367.10171 178.0
[M]+ 346.12649 179.3
[M]- 346.12759 179.3
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