CID 5274702

Chembl582986

Structural Information

Molecular Formula
C22H22F2N2S
SMILES
CC1=C(C=C(N1C2=CC=CC=C2F)C3=CC=CC=C3F)CN4CCSCC4
InChI
InChI=1S/C22H22F2N2S/c1-16-17(15-25-10-12-27-13-11-25)14-22(18-6-2-3-7-19(18)23)26(16)21-9-5-4-8-20(21)24/h2-9,14H,10-13,15H2,1H3
InChIKey
UTTIRJLRMJWOGK-UHFFFAOYSA-N
Compound name
4-[[1,5-bis(2-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

384.1472 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15448 190.2
[M+Na]+ 407.13642 198.4
[M-H]- 383.13992 197.7
[M+NH4]+ 402.18102 201.6
[M+K]+ 423.11036 190.1
[M+H-H2O]+ 367.14446 178.3
[M+HCOO]- 429.14540 201.6
[M+CH3COO]- 443.16105 199.1
[M+Na-2H]- 405.12187 185.3
[M]+ 384.14665 187.0
[M]- 384.14775 187.0
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.