CID 3545120

Schembl31036066

Structural Information

Molecular Formula

C₁₆H₁₄N₄O₄

SMILES

COC1=CC(=NC(=N1)N=CC2=C(OC(=N2)C3=CC=CC=C3)O)OC

InChI

InChI=1S/C16H14N4O4/c1-22-12-8-13(23-2)20-16(19-12)17-9-11-15(21)24-14(18-11)10-6-4-3-5-7-10/h3-9,21H,1-2H3

InChIKey

ZCXTXVPDEXNYHB-UHFFFAOYSA-N

Compound name

4-[(4,6-dimethoxypyrimidin-2-yl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 326.1015 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.108776	173.7
[M+Na]+	349.090718	183.4
[M-H]-	325.094224	181.4
[M+NH4]+	344.135323	183.7
[M+K]+	365.064658	180.5
[M+H-H2O]+	309.098760	163.0
[M+HCOO]-	371.099701	196.5
[M+CH3COO]-	385.115351	208.7
[M+Na-2H]-	347.076166	178.6
[M]+	326.10095142	179.4
[M]-	326.10204858	179.4

Literature stripe

literature stripe

Patent stripe

patents stripe