CID 469876

Chembl117186

Structural Information

Molecular Formula
C11H12BrN5O2
SMILES
COCCOCN1C(=C(C2=C(N=CN=C21)N)C#N)Br
InChI
InChI=1S/C11H12BrN5O2/c1-18-2-3-19-6-17-9(12)7(4-13)8-10(14)15-5-16-11(8)17/h5H,2-3,6H2,1H3,(H2,14,15,16)
InChIKey
GTMDIARQESCPJE-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

325.01743 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02471 154.9
[M+Na]+ 348.00665 169.4
[M-H]- 324.01015 155.9
[M+NH4]+ 343.05125 169.5
[M+K]+ 363.98059 157.6
[M+H-H2O]+ 308.01469 145.1
[M+HCOO]- 370.01563 173.5
[M+CH3COO]- 384.03128 215.1
[M+Na-2H]- 345.99210 160.7
[M]+ 325.01688 170.8
[M]- 325.01798 170.8
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