CID 510419

Chembl353190

Structural Information

Molecular Formula
C14H11N5
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C14H11N5/c15-6-11-8-19(7-10-4-2-1-3-5-10)14-12(11)13(16)17-9-18-14/h1-5,8-9H,7H2,(H2,16,17,18)
InChIKey
PYNWBORDUCJADD-UHFFFAOYSA-N
Compound name
4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

249.10144 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10872 158.0
[M+Na]+ 272.09066 170.2
[M-H]- 248.09416 159.7
[M+NH4]+ 267.13526 171.3
[M+K]+ 288.06460 162.6
[M+H-H2O]+ 232.09870 141.5
[M+HCOO]- 294.09964 176.4
[M+CH3COO]- 308.11529 168.1
[M+Na-2H]- 270.07611 163.4
[M]+ 249.10089 153.2
[M]- 249.10199 153.2
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

No patent data available for this compound.