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

literature stripe

Patent stripe

patents stripe