CID 11844102

Chembl376953

Structural Information

Molecular Formula
C22H22ClFN2S
SMILES
CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=C(C=C3)F)CN4CCSCC4
InChI
InChI=1S/C22H22ClFN2S/c1-16-18(15-25-10-12-27-13-11-25)14-22(17-6-8-19(24)9-7-17)26(16)21-5-3-2-4-20(21)23/h2-9,14H,10-13,15H2,1H3
InChIKey
CSXRZNHPYJZKFV-UHFFFAOYSA-N
Compound name
4-[[1-(2-chlorophenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.1176 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12488 194.4
[M+Na]+ 423.10682 203.2
[M-H]- 399.11032 203.0
[M+NH4]+ 418.15142 206.0
[M+K]+ 439.08076 194.1
[M+H-H2O]+ 383.11486 183.6
[M+HCOO]- 445.11580 202.2
[M+CH3COO]- 459.13145 203.4
[M+Na-2H]- 421.09227 189.5
[M]+ 400.11705 194.3
[M]- 400.11815 194.3
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.