CID 13734022

60729-91-1

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₄

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=C(NC(=O)N=C2)N

InChI

InChI=1S/C14H17N3O4/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-16-14(18)17-13(9)15/h5-7H,4H2,1-3H3,(H3,15,16,17,18)

InChIKey

OYDLMYVTTNXWRD-UHFFFAOYSA-N

Compound name

6-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.12192 Da
Monoisotopic Mass: 0.7
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]+	292.129196	166.2
[M+Na]+	314.111138	175.9
[M-H]-	290.114644	169.6
[M+NH4]+	309.155743	178.3
[M+K]+	330.085078	172.2
[M+H-H2O]+	274.119180	157.1
[M+HCOO]-	336.120121	187.6
[M+CH3COO]-	350.135771	203.1
[M+Na-2H]-	312.096586	169.6
[M]+	291.12137142	169.6
[M]-	291.12246858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe