CID 5274708

4-[[1,5-bis(2-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine

Structural Information

Molecular Formula
C22H22Cl2N2S
SMILES
CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=CC=C3Cl)CN4CCSCC4
InChI
InChI=1S/C22H22Cl2N2S/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
BTGXJXDCVCGOED-UHFFFAOYSA-N
Compound name
4-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.08807 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09535 198.3
[M+Na]+ 439.07729 207.1
[M-H]- 415.08079 207.4
[M+NH4]+ 434.12189 209.8
[M+K]+ 455.05123 198.0
[M+H-H2O]+ 399.08533 188.6
[M+HCOO]- 461.08627 202.0
[M+CH3COO]- 475.10192 207.0
[M+Na-2H]- 437.06274 193.2
[M]+ 416.08752 200.2
[M]- 416.08862 200.2
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.