CID 9925181

Chembl180474

Structural Information

Molecular Formula
C20H18N4OS
SMILES
CC1=CC=CC=C1SC2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C
InChI
InChI=1S/C20H18N4OS/c1-13-6-4-5-7-17(13)26-19-14(2)24(3)20(25)18(23-19)22-16-10-8-15(12-21)9-11-16/h4-11H,1-3H3,(H,22,23)
InChIKey
GHSLRVNODFNMLA-UHFFFAOYSA-N
Compound name
4-[[4,5-dimethyl-6-(2-methylphenyl)sulfanyl-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