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

literature stripe

Patent stripe

patents stripe