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]+ 324.134256 177.1
[M+Na]+ 346.116198 186.1
[M-H]- 322.119704 183.4
[M+NH4]+ 341.160803 187.3
[M+K]+ 362.090138 180.8
[M+H-H2O]+ 306.124240 166.5
[M+HCOO]- 368.125181 198.0
[M+CH3COO]- 382.140831 209.6
[M+Na-2H]- 344.101646 180.9
[M]+ 323.12643142 178.5
[M]- 323.12752858 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.