CID 6479831

4-{2-methyl-1,5-diphenylpyrrol-3-yl)methyl]-thiomorpholin-1-one

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CC1=C(C=C(N1C2=CC=CC=C2)C3=CC=CC=C3)CN4CCS(=O)CC4
InChI
InChI=1S/C22H24N2OS/c1-18-20(17-23-12-14-26(25)15-13-23)16-22(19-8-4-2-5-9-19)24(18)21-10-6-3-7-11-21/h2-11,16H,12-15,17H2,1H3
InChIKey
LGSUDLCHLPVGLG-UHFFFAOYSA-N
Compound name
4-[(2-methyl-1,5-diphenylpyrrol-3-yl)methyl]-1,4-thiazinane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.16095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.168226 187.8
[M+Na]+ 387.150168 195.1
[M-H]- 363.153674 197.7
[M+NH4]+ 382.194773 199.7
[M+K]+ 403.124108 187.8
[M+H-H2O]+ 347.158210 177.6
[M+HCOO]- 409.159151 201.7
[M+CH3COO]- 423.174801 197.4
[M+Na-2H]- 385.135616 184.8
[M]+ 364.16040142 186.6
[M]- 364.16149858 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.