CID 510424

4-amino-7-[(4-ethylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H15N5
SMILES
CCC1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C16H15N5/c1-2-11-3-5-12(6-4-11)8-21-9-13(7-17)14-15(18)19-10-20-16(14)21/h3-6,9-10H,2,8H2,1H3,(H2,18,19,20)
InChIKey
YCPHAOLHNJIDSV-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-ethylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.13275 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14003 166.7
[M+Na]+ 300.12197 178.8
[M-H]- 276.12547 168.4
[M+NH4]+ 295.16657 179.2
[M+K]+ 316.09591 170.9
[M+H-H2O]+ 260.13001 150.0
[M+HCOO]- 322.13095 184.4
[M+CH3COO]- 336.14660 176.3
[M+Na-2H]- 298.10742 170.3
[M]+ 277.13220 162.7
[M]- 277.13330 162.7
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

No patent data available for this compound.