CID 10177559

Chembl175152

Structural Information

Molecular Formula
C21H20N4OS
SMILES
CC1=CC(=C(C(=C1)C)SC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C
InChI
InChI=1S/C21H20N4OS/c1-13-9-14(2)19(15(3)10-13)27-18-12-25(4)21(26)20(24-18)23-17-7-5-16(11-22)6-8-17/h5-10,12H,1-4H3,(H,23,24)
InChIKey
YXSIONKDYZSNPQ-UHFFFAOYSA-N
Compound name
4-[[4-methyl-3-oxo-6-(2,4,6-trimethylphenyl)sulfanylpyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

376.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14305 195.9
[M+Na]+ 399.12499 208.0
[M-H]- 375.12849 201.9
[M+NH4]+ 394.16959 204.7
[M+K]+ 415.09893 199.8
[M+H-H2O]+ 359.13303 179.3
[M+HCOO]- 421.13397 208.8
[M+CH3COO]- 435.14962 204.2
[M+Na-2H]- 397.11044 194.6
[M]+ 376.13522 194.3
[M]- 376.13632 194.3
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