CID 91044

23905-04-6

Structural Information

Molecular Formula
C26H29ClN2S
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCSC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H29ClN2S/c1-21-6-5-9-25(20-21)29-16-14-28(15-17-29)18-19-30-26(22-7-3-2-4-8-22)23-10-12-24(27)13-11-23/h2-13,20,26H,14-19H2,1H3
InChIKey
GOELFXRVQMNZNA-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(3-methylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.174 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18128 204.2
[M+Na]+ 459.16322 208.7
[M-H]- 435.16672 212.1
[M+NH4]+ 454.20782 211.4
[M+K]+ 475.13716 199.4
[M+H-H2O]+ 419.17126 192.4
[M+HCOO]- 481.17220 209.7
[M+CH3COO]- 495.18785 210.8
[M+Na-2H]- 457.14867 201.7
[M]+ 436.17345 203.6
[M]- 436.17455 203.6
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.