CID 469878

Chembl117384

Structural Information

Molecular Formula
C10H12N6O
SMILES
CCOCN1C(=C(C2=C(N=CN=C21)N)C#N)N
InChI
InChI=1S/C10H12N6O/c1-2-17-5-16-9(13)6(3-11)7-8(12)14-4-15-10(7)16/h4H,2,5,13H2,1H3,(H2,12,14,15)
InChIKey
ALYBKGFJWIFFAK-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

232.10725 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11453 149.9
[M+Na]+ 255.09647 161.5
[M-H]- 231.09997 149.3
[M+NH4]+ 250.14107 164.0
[M+K]+ 271.07041 157.6
[M+H-H2O]+ 215.10451 134.6
[M+HCOO]- 277.10545 168.8
[M+CH3COO]- 291.12110 207.1
[M+Na-2H]- 253.08192 154.3
[M]+ 232.10670 146.2
[M]- 232.10780 146.2
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.