CID 505468

Schembl14369737

Structural Information

Molecular Formula
C22H22N6O3
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2)C(=O)N(C)C)NC3=CN=C(C=C3)OC)C)C#N
InChI
InChI=1S/C22H22N6O3/c1-13-8-15(11-23)9-14(2)20(13)31-19-10-17(21(29)28(3)4)26-22(27-19)25-16-6-7-18(30-5)24-12-16/h6-10,12H,1-5H3,(H,25,26,27)
InChIKey
ASLVAJSIEMUYOE-UHFFFAOYSA-N
Compound name
6-(4-cyano-2,6-dimethylphenoxy)-2-[(6-methoxypyridin-3-yl)amino]-N,N-dimethylpyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

418.17532 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18260 202.1
[M+Na]+ 441.16454 210.4
[M-H]- 417.16804 206.6
[M+NH4]+ 436.20914 206.5
[M+K]+ 457.13848 205.8
[M+H-H2O]+ 401.17258 182.8
[M+HCOO]- 463.17352 218.5
[M+CH3COO]- 477.18917 243.5
[M+Na-2H]- 439.14999 202.4
[M]+ 418.17477 200.7
[M]- 418.17587 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe