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

literature stripe

Patent stripe

patents stripe