CID 469875

Chembl117307

Structural Information

Molecular Formula
C10H10BrN5O
SMILES
CCOCN1C(=C(C2=C(N=CN=C21)N)C#N)Br
InChI
InChI=1S/C10H10BrN5O/c1-2-17-5-16-8(11)6(3-12)7-9(13)14-4-15-10(7)16/h4H,2,5H2,1H3,(H2,13,14,15)
InChIKey
HXPRFXPRZSMJLX-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

295.00687 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.01415 149.7
[M+Na]+ 317.99609 164.9
[M-H]- 293.99959 150.9
[M+NH4]+ 313.04069 165.5
[M+K]+ 333.97003 152.7
[M+H-H2O]+ 278.00413 140.2
[M+HCOO]- 340.00507 168.5
[M+CH3COO]- 354.02072 210.8
[M+Na-2H]- 315.98154 155.8
[M]+ 295.00632 164.2
[M]- 295.00742 164.2
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