CID 11843564

Chembl211411

Structural Information

Molecular Formula
C22H21F3N2S
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)F)C3=C(C=C(C=C3)F)F)CN4CCSCC4
InChI
InChI=1S/C22H21F3N2S/c1-15-16(14-26-8-10-28-11-9-26)12-22(20-7-4-18(24)13-21(20)25)27(15)19-5-2-17(23)3-6-19/h2-7,12-13H,8-11,14H2,1H3
InChIKey
MCYUXMUOTORCNO-UHFFFAOYSA-N
Compound name
4-[[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.13776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14504 193.5
[M+Na]+ 425.12698 202.6
[M-H]- 401.13048 199.9
[M+NH4]+ 420.17158 204.3
[M+K]+ 441.10092 193.7
[M+H-H2O]+ 385.13502 180.8
[M+HCOO]- 447.13596 203.8
[M+CH3COO]- 461.15161 202.1
[M+Na-2H]- 423.11243 187.3
[M]+ 402.13721 189.7
[M]- 402.13831 189.7
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.