CID 5270682

7-methyl-1,n2-isopropenoacyclovir

Structural Information

Molecular Formula
C12H16N5O3
SMILES
CC1=CN2C(=O)C3=C(N=C2N1)[N+](=CN3C)COCCO
InChI
InChI=1S/C12H15N5O3/c1-8-5-17-11(19)9-10(14-12(17)13-8)16(6-15(9)2)7-20-4-3-18/h5-6,18H,3-4,7H2,1-2H3/p+1
InChIKey
CYOYUUNJZWQANX-UHFFFAOYSA-O
Compound name
3-(2-hydroxyethoxymethyl)-1,6-dimethyl-5H-imidazo[1,2-a]purin-3-ium-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.1253 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13258 163.1
[M+Na]+ 301.11452 176.8
[M-H]- 277.11802 162.4
[M+NH4]+ 296.15912 177.5
[M+K]+ 317.08846 166.2
[M+H-H2O]+ 261.12256 157.9
[M+HCOO]- 323.12350 181.3
[M+CH3COO]- 337.13915 188.9
[M+Na-2H]- 299.09997 170.1
[M]+ 278.12475 168.9
[M]- 278.12585 168.9
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.