CID 215713

Brn 0576661

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
CCC(=O)C1=CC=C(C=C1)SCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C22H28N2O2S/c1-2-22(26)18-8-10-21(11-9-18)27-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3
InChIKey
SXDCKORUIGFXIX-UHFFFAOYSA-N
Compound name
1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]sulfanylphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.18716 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 192.2
[M+Na]+ 407.17638 194.6
[M-H]- 383.17988 196.0
[M+NH4]+ 402.22098 200.0
[M+K]+ 423.15032 188.4
[M+H-H2O]+ 367.18442 181.8
[M+HCOO]- 429.18536 200.4
[M+CH3COO]- 443.20101 216.4
[M+Na-2H]- 405.16183 189.4
[M]+ 384.18661 190.1
[M]- 384.18771 190.1
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.