CID 510418

Chembl165883

Structural Information

Molecular Formula
C15H13N5O
SMILES
C1=CC=C(C=C1)COCN2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C15H13N5O/c16-6-12-7-20(15-13(12)14(17)18-9-19-15)10-21-8-11-4-2-1-3-5-11/h1-5,7,9H,8,10H2,(H2,17,18,19)
InChIKey
CYHDBQNCWITTLR-UHFFFAOYSA-N
Compound name
4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

279.112 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11928 163.9
[M+Na]+ 302.10122 175.3
[M-H]- 278.10472 165.4
[M+NH4]+ 297.14582 175.9
[M+K]+ 318.07516 168.2
[M+H-H2O]+ 262.10926 147.0
[M+HCOO]- 324.11020 182.0
[M+CH3COO]- 338.12585 173.4
[M+Na-2H]- 300.08667 168.8
[M]+ 279.11145 160.5
[M]- 279.11255 160.5
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