CID 91050

23905-07-9

Structural Information

Molecular Formula
C22H24ClN3S2
SMILES
C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CS4
InChI
InChI=1S/C22H24ClN3S2/c23-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)27-17-15-25-11-13-26(14-12-25)22-24-10-16-28-22/h1-10,16,21H,11-15,17H2
InChIKey
JCEDOKKGGJAAAA-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazin-1-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.11002 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11730 194.8
[M+Na]+ 452.09924 201.3
[M-H]- 428.10274 202.3
[M+NH4]+ 447.14384 203.8
[M+K]+ 468.07318 192.6
[M+H-H2O]+ 412.10728 185.3
[M+HCOO]- 474.10822 196.9
[M+CH3COO]- 488.12387 202.2
[M+Na-2H]- 450.08469 190.9
[M]+ 429.10947 195.3
[M]- 429.11057 195.3
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.