CID 3011670

Chembl222296

Structural Information

Molecular Formula
C10H10ClIN4O3
SMILES
CC(=O)OCCOCN1C=NC2=C1N=C(N=C2Cl)I
InChI
InChI=1S/C10H10ClIN4O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3
InChIKey
VKFYEBNFSIPJSX-UHFFFAOYSA-N
Compound name
2-[(6-chloro-2-iodopurin-9-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.9486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.95588 158.5
[M+Na]+ 418.93782 163.5
[M-H]- 394.94132 151.8
[M+NH4]+ 413.98242 168.3
[M+K]+ 434.91176 165.5
[M+H-H2O]+ 378.94586 146.7
[M+HCOO]- 440.94680 169.8
[M+CH3COO]- 454.96245 205.4
[M+Na-2H]- 416.92327 152.6
[M]+ 395.94805 164.6
[M]- 395.94915 164.6
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.