CID 23278278

Trimethoprim 3-oxide

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₄

SMILES

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

InChI

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

InChIKey

YQVPBGLBUGARPD-UHFFFAOYSA-N

Compound name

3-hydroxy-2-imino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 306.1328 Da
Monoisotopic Mass: 0.4
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	170.6
[M+Na]+	329.122018	180.2
[M-H]-	305.125524	174.4
[M+NH4]+	324.166623	182.0
[M+K]+	345.095958	176.6
[M+H-H2O]+	289.130060	161.3
[M+HCOO]-	351.131001	193.0
[M+CH3COO]-	365.146651	209.9
[M+Na-2H]-	327.107466	173.7
[M]+	306.13225142	173.7
[M]-	306.13334858	173.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.