CID 135956782

4-hydroxy trimethoprim

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₄

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N

InChI

InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)

InChIKey

FYJKTYLNKCUCLP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 306.1328 Da
Monoisotopic Mass: 0.1
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]+	307.140076	171.1
[M+Na]+	329.122018	180.8
[M-H]-	305.125524	174.4
[M+NH4]+	324.166623	182.3
[M+K]+	345.095958	176.9
[M+H-H2O]+	289.130060	161.9
[M+HCOO]-	351.131001	192.9
[M+CH3COO]-	365.146651	209.4
[M+Na-2H]-	327.107466	173.2
[M]+	306.13225142	173.3
[M]-	306.13334858	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe