CID 11668128

Chembl384528

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
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

patents stripe