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 173.7
[M+Na]+ 337.13452 180.1
[M-H]- 313.13802 177.7
[M+NH4]+ 332.17912 184.8
[M+K]+ 353.10846 172.7
[M+H-H2O]+ 297.14256 164.8
[M+HCOO]- 359.14350 183.5
[M+CH3COO]- 373.15915 182.5
[M+Na-2H]- 335.11997 172.9
[M]+ 314.14475 170.0
[M]- 314.14585 170.0
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