CID 115458

1-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)-4-(2-pyrimidyl)piperazine maleate

Structural Information

Molecular Formula
C23H25ClN4S
SMILES
C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CC=N4
InChI
InChI=1S/C23H25ClN4S/c24-21-9-7-20(8-10-21)22(19-5-2-1-3-6-19)29-18-17-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12,22H,13-18H2
InChIKey
DKRSTZLTDBNGPQ-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.14883 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15611 197.5
[M+Na]+ 447.13805 202.4
[M-H]- 423.14155 202.6
[M+NH4]+ 442.18265 202.1
[M+K]+ 463.11199 193.1
[M+H-H2O]+ 407.14609 184.4
[M+HCOO]- 469.14703 201.2
[M+CH3COO]- 483.16268 203.5
[M+Na-2H]- 445.12350 197.4
[M]+ 424.14828 196.2
[M]- 424.14938 196.2
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.