CID 3010392

Chembl417736

Structural Information

Molecular Formula
C9H9BrClN3O2
SMILES
C1=C(C2=C(N1COCCO)N=CN=C2Cl)Br
InChI
InChI=1S/C9H9BrClN3O2/c10-6-3-14(5-16-2-1-15)9-7(6)8(11)12-4-13-9/h3-4,15H,1-2,5H2
InChIKey
CIKIWGITFKUTQQ-UHFFFAOYSA-N
Compound name
2-[(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

304.95667 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.96395 151.8
[M+Na]+ 327.94589 167.4
[M-H]- 303.94939 154.8
[M+NH4]+ 322.99049 170.4
[M+K]+ 343.91983 154.4
[M+H-H2O]+ 287.95393 151.2
[M+HCOO]- 349.95487 166.7
[M+CH3COO]- 363.97052 195.0
[M+Na-2H]- 325.93134 159.6
[M]+ 304.95612 176.3
[M]- 304.95722 176.3
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

patents stripe