CID 3043548

Brn 0897518

Structural Information

Molecular Formula
C14H16N4O4
SMILES
COC1=CC(=CC(=C1C(=O)O)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C14H16N4O4/c1-21-9-4-7(5-10(22-2)11(9)13(19)20)3-8-6-17-14(16)18-12(8)15/h4-6H,3H2,1-2H3,(H,19,20)(H4,15,16,17,18)
InChIKey
KOWSSNDMODZYJP-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.11716 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12444 170.1
[M+Na]+ 327.10638 178.6
[M-H]- 303.10988 173.2
[M+NH4]+ 322.15098 181.0
[M+K]+ 343.08032 175.3
[M+H-H2O]+ 287.11442 160.9
[M+HCOO]- 349.11536 191.0
[M+CH3COO]- 363.13101 208.9
[M+Na-2H]- 325.09183 171.9
[M]+ 304.11661 171.3
[M]- 304.11771 171.3
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