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

literature stripe

Patent stripe

patents stripe