CID 6479829

N-[5-(4-chlorophenyl)-2-methyl-3-(thiomorpholin-4-ylmethyl)pyrrolyl]-4-pyridylcarboxamide

Structural Information

Molecular Formula
C22H23ClN4OS
SMILES
CC1=C(C=C(N1NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)Cl)CN4CCSCC4
InChI
InChI=1S/C22H23ClN4OS/c1-16-19(15-26-10-12-29-13-11-26)14-21(17-2-4-20(23)5-3-17)27(16)25-22(28)18-6-8-24-9-7-18/h2-9,14H,10-13,15H2,1H3,(H,25,28)
InChIKey
QHSYDNFPNHHBJB-UHFFFAOYSA-N
Compound name
N-[5-(4-chlorophenyl)-2-methyl-3-(thiomorpholin-4-ylmethyl)pyrrol-1-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1281 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13538 200.3
[M+Na]+ 449.11732 206.9
[M-H]- 425.12082 208.7
[M+NH4]+ 444.16192 208.7
[M+K]+ 465.09126 198.7
[M+H-H2O]+ 409.12536 189.5
[M+HCOO]- 471.12630 208.2
[M+CH3COO]- 485.14195 208.0
[M+Na-2H]- 447.10277 197.1
[M]+ 426.12755 200.6
[M]- 426.12865 200.6
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.