CID 41523

Benzoic acid, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-, ethyl ester

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]+ 333.155746 179.0
[M+Na]+ 355.137688 187.1
[M-H]- 331.141194 183.1
[M+NH4]+ 350.182293 189.5
[M+K]+ 371.111628 184.2
[M+H-H2O]+ 315.145730 169.1
[M+HCOO]- 377.146671 200.8
[M+CH3COO]- 391.162321 216.4
[M+Na-2H]- 353.123136 180.2
[M]+ 332.14792142 182.6
[M]- 332.14901858 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