CID 11844106

Chembl378303

Structural Information

Molecular Formula
C22H21Cl2FN2S
SMILES
CC1=C(C=C(N1C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)F)CN4CCSCC4
InChI
InChI=1S/C22H21Cl2FN2S/c1-15-17(14-26-8-10-28-11-9-26)12-22(16-2-5-19(25)6-3-16)27(15)21-7-4-18(23)13-20(21)24/h2-7,12-13H,8-11,14H2,1H3
InChIKey
HBHYJQVLDLPXLH-UHFFFAOYSA-N
Compound name
4-[[1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.07864 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.08592 200.5
[M+Na]+ 457.06786 210.2
[M-H]- 433.07136 208.6
[M+NH4]+ 452.11246 211.5
[M+K]+ 473.04180 200.6
[M+H-H2O]+ 417.07590 190.1
[M+HCOO]- 479.07684 203.2
[M+CH3COO]- 493.09249 209.0
[M+Na-2H]- 455.05331 194.3
[M]+ 434.07809 202.1
[M]- 434.07919 202.1
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.