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

literature stripe

Patent stripe

patents stripe