CID 5578

Trimethoprim

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey

IEDVJHCEMCRBQM-UHFFFAOYSA-N

Compound name

5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 8368
References: 74501
Patents: 290.13788 Da
Monoisotopic Mass: 0.9
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]+	291.14516	168.2
[M+Na]+	313.12710	177.3
[M-H]-	289.13060	172.4
[M+NH4]+	308.17170	180.6
[M+K]+	329.10104	174.1
[M+H-H2O]+	273.13514	158.6
[M+HCOO]-	335.13608	191.2
[M+CH3COO]-	349.15173	208.6
[M+Na-2H]-	311.11255	171.4
[M]+	290.13733	171.1
[M]-	290.13843	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe