CID 469884

Chembl419043

Structural Information

Molecular Formula
C15H14N6O
SMILES
COC1=CC=C(C=C1)CN2C(=C(C3=C(N=CN=C32)N)C#N)N
InChI
InChI=1S/C15H14N6O/c1-22-10-4-2-9(3-5-10)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
JZQWIVMGYZPLKP-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

294.1229 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13018 170.1
[M+Na]+ 317.11212 182.0
[M-H]- 293.11562 171.9
[M+NH4]+ 312.15672 181.5
[M+K]+ 333.08606 175.3
[M+H-H2O]+ 277.12016 153.6
[M+HCOO]- 339.12110 188.5
[M+CH3COO]- 353.13675 179.4
[M+Na-2H]- 315.09757 173.2
[M]+ 294.12235 165.9
[M]- 294.12345 165.9
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