CID 16728526

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

Structural Information

Molecular Formula
C21H20F2N2S
SMILES
C1CSCCN1C2=CC(=CN2C3=CC=CC=C3F)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H20F2N2S/c22-18-7-5-16(6-8-18)13-17-14-21(24-9-11-26-12-10-24)25(15-17)20-4-2-1-3-19(20)23/h1-8,14-15H,9-13H2
InChIKey
UHEUOKWZPPNHSC-UHFFFAOYSA-N
Compound name
4-[1-(2-fluorophenyl)-4-[(4-fluorophenyl)methyl]pyrrol-2-yl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.13153 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13881 185.4
[M+Na]+ 393.12075 193.2
[M-H]- 369.12425 192.6
[M+NH4]+ 388.16535 197.0
[M+K]+ 409.09469 185.1
[M+H-H2O]+ 353.12879 173.5
[M+HCOO]- 415.12973 197.2
[M+CH3COO]- 429.14538 194.4
[M+Na-2H]- 391.10620 181.7
[M]+ 370.13098 181.4
[M]- 370.13208 181.4
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.