CID 23418

Ormetoprim

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂

SMILES

CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC

InChI

InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)

InChIKey

KEEYRKYKLYARHO-UHFFFAOYSA-N

Compound name

5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 44
References: 2345
Patents: 274.14297 Da
Monoisotopic Mass: 1.2
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]+	275.15025	164.7
[M+Na]+	297.13219	177.9
[M+NH4]+	292.17679	171.1
[M+K]+	313.10613	172.0
[M-H]-	273.13569	168.5
[M+Na-2H]-	295.11764	171.7
[M]+	274.14242	167.5
[M]-	274.14352	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe