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
3
Annotation Hits

17
References

1339
Patents

306.11505 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12233 170.3
[M+Na]+ 329.10427 179.7
[M-H]- 305.10777 174.4
[M+NH4]+ 324.14887 182.8
[M+K]+ 345.07821 174.4
[M+H-H2O]+ 289.11231 161.4
[M+HCOO]- 351.11325 188.0
[M+CH3COO]- 365.12890 209.9
[M+Na-2H]- 327.08972 171.1
[M]+ 306.11450 173.9
[M]- 306.11560 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.