CID 3007970

Chembl59959

Structural Information

Molecular Formula
C12H17BrN4O3
SMILES
CCNC1=C2C(=CN(C2=NC=N1)COC(CO)CO)Br
InChI
InChI=1S/C12H17BrN4O3/c1-2-14-11-10-9(13)3-17(12(10)16-6-15-11)7-20-8(4-18)5-19/h3,6,8,18-19H,2,4-5,7H2,1H3,(H,14,15,16)
InChIKey
QOWXPOHMGOWZHH-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(ethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0484 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05568 166.8
[M+Na]+ 367.03762 178.0
[M-H]- 343.04112 168.2
[M+NH4]+ 362.08222 181.6
[M+K]+ 383.01156 166.1
[M+H-H2O]+ 327.04566 164.5
[M+HCOO]- 389.04660 183.8
[M+CH3COO]- 403.06225 205.1
[M+Na-2H]- 365.02307 172.4
[M]+ 344.04785 188.8
[M]- 344.04895 188.8
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

No patent data available for this compound.