CID 469896

Chembl115708

Structural Information

Molecular Formula
C11H13N5O2
SMILES
COCCOCN1C=C(C2=C(N=CN=C21)N)C#N
InChI
InChI=1S/C11H13N5O2/c1-17-2-3-18-7-16-5-8(4-12)9-10(13)14-6-15-11(9)16/h5-6H,2-3,7H2,1H3,(H2,13,14,15)
InChIKey
VSTZABSXPHVSOK-UHFFFAOYSA-N
Compound name
4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

247.10692 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 150.4
[M+Na]+ 270.09614 161.7
[M-H]- 246.09964 149.8
[M+NH4]+ 265.14074 164.3
[M+K]+ 286.07008 158.0
[M+H-H2O]+ 230.10418 134.8
[M+HCOO]- 292.10512 169.0
[M+CH3COO]- 306.12077 206.4
[M+Na-2H]- 268.08159 155.8
[M]+ 247.10637 149.5
[M]- 247.10747 149.5
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

patents stripe