CID 469893

Chembl334041

Structural Information

Molecular Formula
C12H16N6O2
SMILES
CNC1=C(C2=C(N=CN=C2N1COCCOC)N)C#N
InChI
InChI=1S/C12H16N6O2/c1-15-11-8(5-13)9-10(14)16-6-17-12(9)18(11)7-20-4-3-19-2/h6,15H,3-4,7H2,1-2H3,(H2,14,16,17)
InChIKey
KCZGWTWRCXHVNA-UHFFFAOYSA-N
Compound name
4-amino-7-(2-methoxyethoxymethyl)-6-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.13348 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14076 158.4
[M+Na]+ 299.12270 169.0
[M-H]- 275.12620 157.9
[M+NH4]+ 294.16730 171.0
[M+K]+ 315.09664 165.5
[M+H-H2O]+ 259.13074 142.5
[M+HCOO]- 321.13168 177.5
[M+CH3COO]- 335.14733 214.9
[M+Na-2H]- 297.10815 163.1
[M]+ 276.13293 157.5
[M]- 276.13403 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.