CID 91003

23892-69-5

Structural Information

Molecular Formula
C25H27ClN2S
SMILES
C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C25H27ClN2S/c26-23-13-11-22(12-14-23)25(21-7-3-1-4-8-21)29-20-19-27-15-17-28(18-16-27)24-9-5-2-6-10-24/h1-14,25H,15-20H2
InChIKey
ARCRPPRGMGJNGU-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.15836 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16564 199.4
[M+Na]+ 445.14758 203.5
[M-H]- 421.15108 207.1
[M+NH4]+ 440.19218 207.0
[M+K]+ 461.12152 194.4
[M+H-H2O]+ 405.15562 187.7
[M+HCOO]- 467.15656 205.3
[M+CH3COO]- 481.17221 206.1
[M+Na-2H]- 443.13303 198.2
[M]+ 422.15781 198.1
[M]- 422.15891 198.1
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.