CID 10423570

4-demethyltrimethoprim

Structural Information

Molecular Formula
C13H16N4O3
SMILES
COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKey
HPOCGNHBIFZCAN-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

65
Patents

276.12225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12953 164.0
[M+Na]+ 299.11147 173.2
[M-H]- 275.11497 167.1
[M+NH4]+ 294.15607 176.3
[M+K]+ 315.08541 169.4
[M+H-H2O]+ 259.11951 155.0
[M+HCOO]- 321.12045 185.9
[M+CH3COO]- 335.13610 203.4
[M+Na-2H]- 297.09692 167.4
[M]+ 276.12170 164.8
[M]- 276.12280 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe