CID 3061949

2-bromomethyl-4-(7'-theophyllinylmethyl)dioxolane

Structural Information

Molecular Formula
C12H15BrN4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3COC(O3)CBr
InChI
InChI=1S/C12H15BrN4O4/c1-15-10-9(11(18)16(2)12(15)19)17(6-14-10)4-7-5-20-8(3-13)21-7/h6-8H,3-5H2,1-2H3
InChIKey
AQHBMGQVRLBFLJ-UHFFFAOYSA-N
Compound name
7-[[2-(bromomethyl)-1,3-dioxolan-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.02768 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03496 169.7
[M+Na]+ 381.01690 185.4
[M-H]- 357.02040 177.8
[M+NH4]+ 376.06150 184.1
[M+K]+ 396.99084 176.5
[M+H-H2O]+ 341.02494 168.9
[M+HCOO]- 403.02588 186.5
[M+CH3COO]- 417.04153 184.0
[M+Na-2H]- 379.00235 172.5
[M]+ 358.02713 194.9
[M]- 358.02823 194.9
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

patents stripe