CID 3073902

Piperazine, 1-(4-((3,4-dihydro-2h-1-benzothiopyran-8-yl)oxy)butyl)-4-(3-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C24H29F3N2OS
SMILES
C1CC2=C(C(=CC=C2)OCCCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F)SC1
InChI
InChI=1S/C24H29F3N2OS/c25-24(26,27)20-8-4-9-21(18-20)29-14-12-28(13-15-29)11-1-2-16-30-22-10-3-6-19-7-5-17-31-23(19)22/h3-4,6,8-10,18H,1-2,5,7,11-17H2
InChIKey
QMNBNTPZJWWDKE-UHFFFAOYSA-N
Compound name
1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

450.19528 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20256 207.1
[M+Na]+ 473.18450 210.3
[M-H]- 449.18800 208.2
[M+NH4]+ 468.22910 213.9
[M+K]+ 489.15844 202.4
[M+H-H2O]+ 433.19254 193.1
[M+HCOO]- 495.19348 209.8
[M+CH3COO]- 509.20913 211.6
[M+Na-2H]- 471.16995 204.9
[M]+ 450.19473 200.6
[M]- 450.19583 200.6
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