CID 470025

4,6-diamino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C10H12N6O2
SMILES
C1=NC(=C2C(=C(N(C2=N1)COCCO)N)C#N)N
InChI
InChI=1S/C10H12N6O2/c11-3-6-7-8(12)14-4-15-10(7)16(9(6)13)5-18-2-1-17/h4,17H,1-2,5,13H2,(H2,12,14,15)
InChIKey
BKJCPDDHWUOQEO-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10217 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10945 152.5
[M+Na]+ 271.09139 163.5
[M-H]- 247.09489 150.7
[M+NH4]+ 266.13599 165.3
[M+K]+ 287.06533 159.6
[M+H-H2O]+ 231.09943 137.3
[M+HCOO]- 293.10037 170.3
[M+CH3COO]- 307.11602 207.0
[M+Na-2H]- 269.07684 156.6
[M]+ 248.10162 148.4
[M]- 248.10272 148.4
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.