CID 469882

Chembl323815

Structural Information

Molecular Formula
C15H14N6
SMILES
CC1=CC(=CC=C1)CN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C15H14N6/c1-9-3-2-4-10(5-9)7-21-14(18)11(6-16)12-13(17)19-8-20-15(12)21/h2-5,8H,7,18H2,1H3,(H2,17,19,20)
InChIKey
VTOARTRQNFSDPQ-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 168.2
[M+Na]+ 301.11722 180.5
[M-H]- 277.12072 170.0
[M+NH4]+ 296.16182 180.4
[M+K]+ 317.09116 173.0
[M+H-H2O]+ 261.12526 151.9
[M+HCOO]- 323.12620 186.5
[M+CH3COO]- 337.14185 177.7
[M+Na-2H]- 299.10267 171.2
[M]+ 278.12745 162.9
[M]- 278.12855 162.9
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.