CID 170855559

Chembl5432589

Structural Information

Molecular Formula
C25H19N5O3
SMILES
CCOC(=O)C#CC1=CN=C(N=C1OC2=C(C=C(C=C2C)C#N)C)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C25H19N5O3/c1-4-32-22(31)10-7-20-15-28-25(29-21-8-5-18(13-26)6-9-21)30-24(20)33-23-16(2)11-19(14-27)12-17(23)3/h5-6,8-9,11-12,15H,4H2,1-3H3,(H,28,29,30)
InChIKey
ATQKAKJOWCTGSU-UHFFFAOYSA-N
Compound name
ethyl 3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.1488 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15608 193.4
[M+Na]+ 460.13802 200.5
[M-H]- 436.14152 195.1
[M+NH4]+ 455.18262 195.1
[M+K]+ 476.11196 194.8
[M+H-H2O]+ 420.14606 177.9
[M+HCOO]- 482.14700 195.9
[M+CH3COO]- 496.16265 250.4
[M+Na-2H]- 458.12347 189.1
[M]+ 437.14825 185.7
[M]- 437.14935 185.7
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.