CID 68590

Metioprim

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂S

SMILES

COC1=CC(=CC(=C1SC)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C14H18N4O2S/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

HRZQMMXCASMDBP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 17
References: 1362
Patents: 306.11505 Da
Monoisotopic Mass: 1.5
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]+	307.122326	170.3
[M+Na]+	329.104268	179.7
[M-H]-	305.107774	174.4
[M+NH4]+	324.148873	182.8
[M+K]+	345.078208	174.4
[M+H-H2O]+	289.112310	161.4
[M+HCOO]-	351.113251	188.0
[M+CH3COO]-	365.128901	209.9
[M+Na-2H]-	327.089716	171.1
[M]+	306.11450142	173.9
[M]-	306.11559858	173.9

Literature stripe

literature stripe

Patent stripe

patents stripe