CID 15956126

Chembl382098

Structural Information

Molecular Formula
C17H21N3O2
SMILES
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)OC)OCC=C(C)C
InChI
InChI=1S/C17H21N3O2/c1-12(2)8-10-22-15-11-14(6-5-13(15)3)19-17-18-9-7-16(20-17)21-4/h5-9,11H,10H2,1-4H3,(H,18,19,20)
InChIKey
BPDPPHSNDORTPP-UHFFFAOYSA-N
Compound name
4-methoxy-N-[4-methyl-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

299.1634 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.17068 172.5
[M+Na]+ 322.15262 179.6
[M-H]- 298.15612 176.6
[M+NH4]+ 317.19722 184.8
[M+K]+ 338.12656 175.6
[M+H-H2O]+ 282.16066 162.7
[M+HCOO]- 344.16160 193.8
[M+CH3COO]- 358.17725 208.2
[M+Na-2H]- 320.13807 176.1
[M]+ 299.16285 175.5
[M]- 299.16395 175.5
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