CID 469886

Chembl115644

Structural Information

Molecular Formula
C10H12N6
SMILES
CCCN1C(=C(C2=C(N=CN=C21)N)C#N)N
InChI
InChI=1S/C10H12N6/c1-2-3-16-9(13)6(4-11)7-8(12)14-5-15-10(7)16/h5H,2-3,13H2,1H3,(H2,12,14,15)
InChIKey
PBJZJZBFVNFCDZ-UHFFFAOYSA-N
Compound name
4,6-diamino-7-propylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.11235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.11963 148.1
[M+Na]+ 239.10157 160.0
[M-H]- 215.10507 147.6
[M+NH4]+ 234.14617 162.9
[M+K]+ 255.07551 155.5
[M+H-H2O]+ 199.10961 133.0
[M+HCOO]- 261.11055 166.9
[M+CH3COO]- 275.12620 158.7
[M+Na-2H]- 237.08702 152.4
[M]+ 216.11180 143.3
[M]- 216.11290 143.3
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.