CID 493725

Schembl7701973

Structural Information

Molecular Formula
C15H13N5
SMILES
C1=CC=C(C=C1)CCN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C15H13N5/c16-8-12-9-20(7-6-11-4-2-1-3-5-11)15-13(12)14(17)18-10-19-15/h1-5,9-10H,6-7H2,(H2,17,18,19)
InChIKey
XWPKKFSONVAGJA-UHFFFAOYSA-N
Compound name
4-amino-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

263.1171 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12438 161.9
[M+Na]+ 286.10632 173.6
[M-H]- 262.10982 163.3
[M+NH4]+ 281.15092 174.6
[M+K]+ 302.08026 165.8
[M+H-H2O]+ 246.11436 145.1
[M+HCOO]- 308.11530 179.9
[M+CH3COO]- 322.13095 171.6
[M+Na-2H]- 284.09177 166.7
[M]+ 263.11655 157.3
[M]- 263.11765 157.3
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

patents stripe