CID 10133269

Chembl175827

Structural Information

Molecular Formula
C20H18N4OS
SMILES
CC1=CC(=C(C=C1)SC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C
InChI
InChI=1S/C20H18N4OS/c1-13-4-9-17(14(2)10-13)26-18-12-24(3)20(25)19(23-18)22-16-7-5-15(11-21)6-8-16/h4-10,12H,1-3H3,(H,22,23)
InChIKey
FYZHPHGVAGNYIA-UHFFFAOYSA-N
Compound name
4-[[6-(2,4-dimethylphenyl)sulfanyl-4-methyl-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

362.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12740 191.8
[M+Na]+ 385.10934 203.7
[M-H]- 361.11284 197.7
[M+NH4]+ 380.15394 200.9
[M+K]+ 401.08328 195.5
[M+H-H2O]+ 345.11738 175.3
[M+HCOO]- 407.11832 205.1
[M+CH3COO]- 421.13397 200.2
[M+Na-2H]- 383.09479 191.7
[M]+ 362.11957 189.6
[M]- 362.12067 189.6
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