CID 470023

4-amino-6-bromo-7-[(1,3-dihydroxy-2-propoxy)methyl]pyrrolo[2,3-d]-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C11H12BrN5O3
SMILES
C1=NC(=C2C(=C(N(C2=N1)COC(CO)CO)Br)C#N)N
InChI
InChI=1S/C11H12BrN5O3/c12-9-7(1-13)8-10(14)15-4-16-11(8)17(9)5-20-6(2-18)3-19/h4,6,18-19H,2-3,5H2,(H2,14,15,16)
InChIKey
JARGTIKEMDAYAP-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(1,3-dihydroxypropan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.01236 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01964 160.3
[M+Na]+ 364.00158 173.3
[M-H]- 340.00508 159.2
[M+NH4]+ 359.04618 172.9
[M+K]+ 379.97552 161.3
[M+H-H2O]+ 324.00962 150.8
[M+HCOO]- 386.01056 175.6
[M+CH3COO]- 400.02621 213.8
[M+Na-2H]- 361.98703 164.2
[M]+ 341.01181 173.7
[M]- 341.01291 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.