CID 3073928

8-((3-(4-(2-methoxyphenyl)piperazin-1-yl)-2-methylpropyl)oxy)thiochroman fumarate

Structural Information

Molecular Formula
C24H32N2O2S
SMILES
CC(CN1CCN(CC1)C2=CC=CC=C2OC)COC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C24H32N2O2S/c1-19(18-28-23-11-5-7-20-8-6-16-29-24(20)23)17-25-12-14-26(15-13-25)21-9-3-4-10-22(21)27-2/h3-5,7,9-11,19H,6,8,12-18H2,1-2H3
InChIKey
RNCWSIZJTFPPOW-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

412.21844 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22572 198.5
[M+Na]+ 435.20766 211.5
[M+NH4]+ 430.25226 207.0
[M+K]+ 451.18160 200.6
[M-H]- 411.21116 204.7
[M+Na-2H]- 433.19311 205.7
[M]+ 412.21789 202.7
[M]- 412.21899 202.7
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