CID 3010395

Chembl63263

Structural Information

Molecular Formula
C10H13BrN4O2
SMILES
CNC1=C2C(=CN(C2=NC=N1)COCCO)Br
InChI
InChI=1S/C10H13BrN4O2/c1-12-9-8-7(11)4-15(6-17-3-2-16)10(8)14-5-13-9/h4-5,16H,2-3,6H2,1H3,(H,12,13,14)
InChIKey
CBDMPMSVGWTSLM-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0222 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02948 154.8
[M+Na]+ 323.01142 168.0
[M-H]- 299.01492 157.7
[M+NH4]+ 318.05602 172.3
[M+K]+ 338.98536 156.2
[M+H-H2O]+ 283.01946 152.8
[M+HCOO]- 345.02040 174.7
[M+CH3COO]- 359.03605 198.9
[M+Na-2H]- 320.99687 162.9
[M]+ 300.02165 177.3
[M]- 300.02275 177.3
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.