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]+ 385.194436 192.2
[M+Na]+ 407.176378 194.6
[M-H]- 383.179884 196.0
[M+NH4]+ 402.220983 200.0
[M+K]+ 423.150318 188.4
[M+H-H2O]+ 367.184420 181.8
[M+HCOO]- 429.185361 200.4
[M+CH3COO]- 443.201011 216.4
[M+Na-2H]- 405.161826 189.4
[M]+ 384.18661142 190.1
[M]- 384.18770858 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.