CID 469880

4,6-diamino-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C14H12N6O
SMILES
C1=CC=C(C=C1)OCN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C14H12N6O/c15-6-10-11-12(16)18-7-19-14(11)20(13(10)17)8-21-9-4-2-1-3-5-9/h1-5,7H,8,17H2,(H2,16,18,19)
InChIKey
DRGVLRWCUCGKBL-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.10727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11455 164.9
[M+Na]+ 303.09649 176.6
[M-H]- 279.09999 166.5
[M+NH4]+ 298.14109 176.6
[M+K]+ 319.07043 169.9
[M+H-H2O]+ 263.10453 148.3
[M+HCOO]- 325.10547 183.7
[M+CH3COO]- 339.12112 174.4
[M+Na-2H]- 301.08194 169.3
[M]+ 280.10672 160.1
[M]- 280.10782 160.1
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.