CID 16728510

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

Structural Information

Molecular Formula
C21H20ClFN2S
SMILES
C1CSCCN1C2=CC(=CN2C3=CC=C(C=C3)F)CC4=CC=CC=C4Cl
InChI
InChI=1S/C21H20ClFN2S/c22-20-4-2-1-3-17(20)13-16-14-21(24-9-11-26-12-10-24)25(15-16)19-7-5-18(23)6-8-19/h1-8,14-15H,9-13H2
InChIKey
MFYLXOGEUBHBPN-UHFFFAOYSA-N
Compound name
4-[4-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrol-2-yl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.102 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10928 189.6
[M+Na]+ 409.09122 198.0
[M-H]- 385.09472 198.0
[M+NH4]+ 404.13582 201.5
[M+K]+ 425.06516 189.2
[M+H-H2O]+ 369.09926 178.8
[M+HCOO]- 431.10020 197.8
[M+CH3COO]- 445.11585 198.7
[M+Na-2H]- 407.07667 186.0
[M]+ 386.10145 188.8
[M]- 386.10255 188.8
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.