CID 16728536

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

Structural Information

Molecular Formula
C21H19F3N2S
SMILES
C1CSCCN1C2=CC(=CN2C3=C(C=C(C=C3)F)F)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H19F3N2S/c22-17-3-1-15(2-4-17)11-16-12-21(25-7-9-27-10-8-25)26(14-16)20-6-5-18(23)13-19(20)24/h1-6,12-14H,7-11H2
InChIKey
QWJOZVUWWSYAMN-UHFFFAOYSA-N
Compound name
4-[1-(2,4-difluorophenyl)-4-[(4-fluorophenyl)methyl]pyrrol-2-yl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1221 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12938 188.7
[M+Na]+ 411.11132 197.4
[M-H]- 387.11482 194.9
[M+NH4]+ 406.15592 199.8
[M+K]+ 427.08526 188.7
[M+H-H2O]+ 371.11936 175.9
[M+HCOO]- 433.12030 199.3
[M+CH3COO]- 447.13595 197.4
[M+Na-2H]- 409.09677 183.7
[M]+ 388.12155 184.1
[M]- 388.12265 184.1
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.