CID 10294888

Chembl367833

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)C2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)C#N)C)C
InChI
InChI=1S/C21H20N4O3S/c1-13-9-14(2)19(15(3)10-13)29(27,28)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
NZFYCGOJVZMIDM-UHFFFAOYSA-N
Compound name
4-[[4-methyl-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

408.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 207.4
[M+Na]+ 431.11482 219.2
[M-H]- 407.11832 213.5
[M+NH4]+ 426.15942 214.5
[M+K]+ 447.08876 212.1
[M+H-H2O]+ 391.12286 190.8
[M+HCOO]- 453.12380 219.3
[M+CH3COO]- 467.13945 234.4
[M+Na-2H]- 429.10027 206.7
[M]+ 408.12505 206.2
[M]- 408.12615 206.2
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