CID 477490

Chembl318156

Structural Information

Molecular Formula
C22H23ClN2S
SMILES
CC1=C(C=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)Cl)CN4CCSCC4
InChI
InChI=1S/C22H23ClN2S/c1-17-19(16-24-11-13-26-14-12-24)15-22(18-7-9-20(23)10-8-18)25(17)21-5-3-2-4-6-21/h2-10,15H,11-14,16H2,1H3
InChIKey
KRTSOBVCKXYKLO-UHFFFAOYSA-N
Compound name
4-[[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.12704 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13432 191.6
[M+Na]+ 405.11626 199.5
[M-H]- 381.11976 201.3
[M+NH4]+ 400.16086 203.8
[M+K]+ 421.09020 191.0
[M+H-H2O]+ 365.12430 181.7
[M+HCOO]- 427.12524 200.5
[M+CH3COO]- 441.14089 200.9
[M+Na-2H]- 403.10171 188.0
[M]+ 382.12649 191.9
[M]- 382.12759 191.9
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.