CID 108749

55687-40-6

Structural Information

Molecular Formula
C15H18N4O4
SMILES
COC1=CC(=CC(=C1C(=O)OC)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C15H18N4O4/c1-21-10-5-8(4-9-7-18-15(17)19-13(9)16)6-11(22-2)12(10)14(20)23-3/h5-7H,4H2,1-3H3,(H4,16,17,18,19)
InChIKey
FAJSZEYRHIXUPR-UHFFFAOYSA-N
Compound name
methyl 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.1328 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14008 174.6
[M+Na]+ 341.12202 183.2
[M-H]- 317.12552 178.8
[M+NH4]+ 336.16662 185.7
[M+K]+ 357.09596 180.4
[M+H-H2O]+ 301.13006 164.9
[M+HCOO]- 363.13100 196.7
[M+CH3COO]- 377.14665 213.4
[M+Na-2H]- 339.10747 176.3
[M]+ 318.13225 177.9
[M]- 318.13335 177.9
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.