CID 479107

5-[(7,8-dimethoxy-4h-chromen-5-yl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C16H18N4O3
SMILES
COC1=C(C2=C(CC=CO2)C(=C1)CC3=CN=C(N=C3N)N)OC
InChI
InChI=1S/C16H18N4O3/c1-21-12-7-9(6-10-8-19-16(18)20-15(10)17)11-4-3-5-23-13(11)14(12)22-2/h3,5,7-8H,4,6H2,1-2H3,(H4,17,18,19,20)
InChIKey
ZYPSBPRHNICRMO-UHFFFAOYSA-N
Compound name
5-[(7,8-dimethoxy-4H-chromen-5-yl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

314.13788 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14516 175.8
[M+Na]+ 337.12710 184.7
[M-H]- 313.13060 181.1
[M+NH4]+ 332.17170 186.6
[M+K]+ 353.10104 181.4
[M+H-H2O]+ 297.13514 165.6
[M+HCOO]- 359.13608 195.4
[M+CH3COO]- 373.15173 212.9
[M+Na-2H]- 335.11255 180.8
[M]+ 314.13733 177.4
[M]- 314.13843 177.4
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