CID 91936922

Chembl3527587

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1=CC(=C(C=C1)SC2=C(C=CC(=C2)O)N3CCNCC3)C
InChI
InChI=1S/C18H22N2OS/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20/h3-6,11-12,19,21H,7-10H2,1-2H3
InChIKey
GZGSAICCNTYGOF-UHFFFAOYSA-N
Compound name
3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

314.1453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 174.1
[M+Na]+ 337.13452 188.5
[M+NH4]+ 332.17912 182.6
[M+K]+ 353.10846 178.3
[M-H]- 313.13802 179.6
[M+Na-2H]- 335.11997 182.2
[M]+ 314.14475 178.3
[M]- 314.14585 178.3
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

patents stripe