CID 41523

Brn 0841492

Structural Information

Molecular Formula
C16H20N4O4
SMILES
CCOC(=O)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C16H20N4O4/c1-4-24-15(21)13-11(22-2)6-9(7-12(13)23-3)5-10-8-19-16(18)20-14(10)17/h6-8H,4-5H2,1-3H3,(H4,17,18,19,20)
InChIKey
VTYSSUAOJXDZSK-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.14847 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15575 179.0
[M+Na]+ 355.13769 187.1
[M-H]- 331.14119 183.1
[M+NH4]+ 350.18229 189.5
[M+K]+ 371.11163 184.2
[M+H-H2O]+ 315.14573 169.1
[M+HCOO]- 377.14667 200.8
[M+CH3COO]- 391.16232 216.4
[M+Na-2H]- 353.12314 180.2
[M]+ 332.14792 182.6
[M]- 332.14902 182.6
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

patents stripe