CID 469877

4-amino-6-bromo-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C14H10BrN5O
SMILES
C1=CC=C(C=C1)OCN2C(=C(C3=C(N=CN=C32)N)C#N)Br
InChI
InChI=1S/C14H10BrN5O/c15-12-10(6-16)11-13(17)18-7-19-14(11)20(12)8-21-9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,17,18,19)
InChIKey
PJOZAZWDLNMLDK-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.00687 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.01415 165.9
[M+Na]+ 365.99609 180.8
[M-H]- 341.99959 169.1
[M+NH4]+ 361.04069 179.4
[M+K]+ 381.97003 166.7
[M+H-H2O]+ 326.00413 155.6
[M+HCOO]- 388.00507 184.4
[M+CH3COO]- 402.02072 177.2
[M+Na-2H]- 363.98154 171.6
[M]+ 343.00632 179.3
[M]- 343.00742 179.3
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

No patent data available for this compound.