CID 486371

4-[[4-amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C21H17N5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)C#C
InChI
InChI=1S/C21H17N5O/c1-4-15-9-13(2)20(14(3)10-15)27-19-11-18(23)25-21(26-19)24-17-7-5-16(12-22)6-8-17/h1,5-11H,2-3H3,(H3,23,24,25,26)
InChIKey
RYAIRFNTXJDRSI-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-ethynyl-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1433 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.15058 191.9
[M+Na]+ 378.13252 201.6
[M-H]- 354.13602 193.7
[M+NH4]+ 373.17712 196.9
[M+K]+ 394.10646 193.8
[M+H-H2O]+ 338.14056 173.1
[M+HCOO]- 400.14150 200.7
[M+CH3COO]- 414.15715 195.8
[M+Na-2H]- 376.11797 190.0
[M]+ 355.14275 182.3
[M]- 355.14385 182.3
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

No patent data available for this compound.