CID 135771911

Chembl2262453

Structural Information

Molecular Formula
C18H17N3O3
SMILES
COC1=C(C=C(C=C1)C2=CC(=NC(=N2)N)C3=CC=CC=C3O)OC
InChI
InChI=1S/C18H17N3O3/c1-23-16-8-7-11(9-17(16)24-2)13-10-14(21-18(19)20-13)12-5-3-4-6-15(12)22/h3-10,22H,1-2H3,(H2,19,20,21)
InChIKey
CSWBGHGVTYVJJM-UHFFFAOYSA-N
Compound name
2-[2-amino-6-(3,4-dimethoxyphenyl)pyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12698 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 177.1
[M+Na]+ 346.11620 186.1
[M-H]- 322.11970 183.4
[M+NH4]+ 341.16080 187.3
[M+K]+ 362.09014 180.8
[M+H-H2O]+ 306.12424 166.5
[M+HCOO]- 368.12518 198.0
[M+CH3COO]- 382.14083 209.6
[M+Na-2H]- 344.10165 180.9
[M]+ 323.12643 178.5
[M]- 323.12753 178.5
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

No patent data available for this compound.