CID 3072718

1-(bis(4-fluorophenyl)methyl)-4-(2-hydroxy-3-phenylmethylthiopropyl)piperazine

Structural Information

Molecular Formula
C27H30F2N2OS
SMILES
C1CN(CCN1CC(CSCC2=CC=CC=C2)O)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H30F2N2OS/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21/h1-13,26-27,32H,14-20H2
InChIKey
YALIXOJWFVJMQH-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

468.20468 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.21196 210.8
[M+Na]+ 491.19390 213.1
[M-H]- 467.19740 214.5
[M+NH4]+ 486.23850 214.7
[M+K]+ 507.16784 204.2
[M+H-H2O]+ 451.20194 196.9
[M+HCOO]- 513.20288 216.0
[M+CH3COO]- 527.21853 215.2
[M+Na-2H]- 489.17935 206.1
[M]+ 468.20413 205.4
[M]- 468.20523 205.4
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