CID 10269238

Chembl367414

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

348.1045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11178 188.4
[M+Na]+ 371.09372 199.6
[M-H]- 347.09722 192.8
[M+NH4]+ 366.13832 197.2
[M+K]+ 387.06766 190.7
[M+H-H2O]+ 331.10176 172.2
[M+HCOO]- 393.10270 200.7
[M+CH3COO]- 407.11835 196.3
[M+Na-2H]- 369.07917 189.0
[M]+ 348.10395 183.9
[M]- 348.10505 183.9
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