CID 493726

4,6-diamino-7-phenethyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C15H14N6
SMILES
C1=CC=C(C=C1)CCN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C15H14N6/c16-8-11-12-13(17)19-9-20-15(12)21(14(11)18)7-6-10-4-2-1-3-5-10/h1-5,9H,6-7,18H2,(H2,17,19,20)
InChIKey
MTPFFVXCIZZSES-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

278.128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13528 166.9
[M+Na]+ 301.11722 178.3
[M-H]- 277.12072 168.3
[M+NH4]+ 296.16182 178.8
[M+K]+ 317.09116 170.8
[M+H-H2O]+ 261.12526 150.2
[M+HCOO]- 323.12620 185.2
[M+CH3COO]- 337.14185 176.0
[M+Na-2H]- 299.10267 170.6
[M]+ 278.12745 161.2
[M]- 278.12855 161.2
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.