CID 9902909

Chembl366644

Structural Information

Molecular Formula
C19H16N4OS
SMILES
CC1=CC=CC=C1SC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H16N4OS/c1-13-5-3-4-6-16(13)25-17-12-23(2)19(24)18(22-17)21-15-9-7-14(11-20)8-10-15/h3-10,12H,1-2H3,(H,21,22)
InChIKey
KKJXHPLVJTWDBB-UHFFFAOYSA-N
Compound name
4-[[4-methyl-6-(2-methylphenyl)sulfanyl-3-oxopyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

348.1045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11178 187.7
[M+Na]+ 371.09372 199.3
[M-H]- 347.09722 193.3
[M+NH4]+ 366.13832 197.1
[M+K]+ 387.06766 191.1
[M+H-H2O]+ 331.10176 171.1
[M+HCOO]- 393.10270 201.3
[M+CH3COO]- 407.11835 196.2
[M+Na-2H]- 369.07917 188.6
[M]+ 348.10395 184.8
[M]- 348.10505 184.8
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