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]+ 278.140026 166.7
[M+Na]+ 300.121968 178.8
[M-H]- 276.125474 168.4
[M+NH4]+ 295.166573 179.2
[M+K]+ 316.095908 170.9
[M+H-H2O]+ 260.130010 150.0
[M+HCOO]- 322.130951 184.4
[M+CH3COO]- 336.146601 176.3
[M+Na-2H]- 298.107416 170.3
[M]+ 277.13220142 162.7
[M]- 277.13329858 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.