CID 10295802

Chembl175570

Structural Information

Molecular Formula
C22H22N4O3S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)C2=C(N(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C)C
InChI
InChI=1S/C22H22N4O3S/c1-13-10-14(2)19(15(3)11-13)30(28,29)21-16(4)26(5)22(27)20(25-21)24-18-8-6-17(12-23)7-9-18/h6-11H,1-5H3,(H,24,25)
InChIKey
OVRQHRDORVXEKH-UHFFFAOYSA-N
Compound name
4-[[4,5-dimethyl-3-oxo-6-(2,4,6-trimethylphenyl)sulfonylpyrazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

422.14127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14855 211.0
[M+Na]+ 445.13049 223.1
[M-H]- 421.13399 217.4
[M+NH4]+ 440.17509 217.9
[M+K]+ 461.10443 216.1
[M+H-H2O]+ 405.13853 194.5
[M+HCOO]- 467.13947 222.6
[M+CH3COO]- 481.15512 238.2
[M+Na-2H]- 443.11594 209.3
[M]+ 422.14072 210.6
[M]- 422.14182 210.6
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