CID 135484755

Zinc03596027

Structural Information

Molecular Formula
C16H18N4O3
SMILES
COC1=CC(=C(C=C1)OC)CCC2=CC3=C(N2)N=C(NC3=O)N
InChI
InChI=1S/C16H18N4O3/c1-22-11-5-6-13(23-2)9(7-11)3-4-10-8-12-14(18-10)19-16(17)20-15(12)21/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20,21)
InChIKey
BMNMPRSVVTUNJY-UHFFFAOYSA-N
Compound name
2-amino-6-[2-(2,5-dimethoxyphenyl)ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13788 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14516 172.7
[M+Na]+ 337.12710 183.3
[M-H]- 313.13060 174.8
[M+NH4]+ 332.17170 184.7
[M+K]+ 353.10104 176.9
[M+H-H2O]+ 297.13514 163.7
[M+HCOO]- 359.13608 192.4
[M+CH3COO]- 373.15173 204.8
[M+Na-2H]- 335.11255 176.1
[M]+ 314.13733 175.2
[M]- 314.13843 175.2
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

No patent data available for this compound.