CID 10221721

Chembl177658

Structural Information

Molecular Formula
C20H20ClN3OS
SMILES
CC1=CC(=C(C=C1)SC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)Cl)C)C)C
InChI
InChI=1S/C20H20ClN3OS/c1-12-5-10-17(13(2)11-12)26-19-14(3)24(4)20(25)18(23-19)22-16-8-6-15(21)7-9-16/h5-11H,1-4H3,(H,22,23)
InChIKey
DBKZILDMGTWZLP-UHFFFAOYSA-N
Compound name
3-(4-chloroanilino)-5-(2,4-dimethylphenyl)sulfanyl-1,6-dimethylpyrazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

385.10156 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10884 190.2
[M+Na]+ 408.09078 202.0
[M-H]- 384.09428 198.5
[M+NH4]+ 403.13538 201.3
[M+K]+ 424.06472 193.3
[M+H-H2O]+ 368.09882 180.8
[M+HCOO]- 430.09976 202.8
[M+CH3COO]- 444.11541 200.9
[M+Na-2H]- 406.07623 189.9
[M]+ 385.10101 196.8
[M]- 385.10211 196.8
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

patents stripe