CID 516152

122949-64-8

Structural Information

Molecular Formula
C11H12N6O3
SMILES
CC(=O)OCCOCN1C2=NC=NC(=C2C(=N1)C#N)N
InChI
InChI=1S/C11H12N6O3/c1-7(18)20-3-2-19-6-17-11-9(8(4-12)16-17)10(13)14-5-15-11/h5H,2-3,6H2,1H3,(H2,13,14,15)
InChIKey
KGRSLXVEYZAAHW-UHFFFAOYSA-N
Compound name
2-[(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.09708 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10436 156.2
[M+Na]+ 299.08630 166.7
[M-H]- 275.08980 154.1
[M+NH4]+ 294.13090 167.2
[M+K]+ 315.06024 163.8
[M+H-H2O]+ 259.09434 139.6
[M+HCOO]- 321.09528 172.7
[M+CH3COO]- 335.11093 210.5
[M+Na-2H]- 297.07175 160.4
[M]+ 276.09653 155.4
[M]- 276.09763 155.4
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.