CID 16728534

4-[1-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methyl]pyrrol-2-yl]thiomorpholine

Structural Information

Molecular Formula
C21H19Cl2FN2S
SMILES
C1CSCCN1C2=CC(=CN2C3=C(C=C(C=C3)Cl)Cl)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H19Cl2FN2S/c22-17-3-6-20(19(23)13-17)26-14-16(11-15-1-4-18(24)5-2-15)12-21(26)25-7-9-27-10-8-25/h1-6,12-14H,7-11H2
InChIKey
MNABRBSAQAWKSL-UHFFFAOYSA-N
Compound name
4-[1-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)methyl]pyrrol-2-yl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.063 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07028 195.9
[M+Na]+ 443.05222 205.2
[M-H]- 419.05572 203.7
[M+NH4]+ 438.09682 207.1
[M+K]+ 459.02616 195.8
[M+H-H2O]+ 403.06026 185.4
[M+HCOO]- 465.06120 198.9
[M+CH3COO]- 479.07685 204.4
[M+Na-2H]- 441.03767 190.8
[M]+ 420.06245 196.7
[M]- 420.06355 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.