CID 3093802

115415-46-8

Structural Information

Molecular Formula
C9H10BrClN4O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(CCl)O
InChI
InChI=1S/C9H10BrClN4O3/c1-14-6-5(7(17)13-9(14)18)15(8(10)12-6)3-4(16)2-11/h4,16H,2-3H2,1H3,(H,13,17,18)
InChIKey
LRAGDSCIFYPBAV-UHFFFAOYSA-N
Compound name
8-bromo-7-(3-chloro-2-hydroxypropyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.9625 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.96978 155.8
[M+Na]+ 358.95172 172.4
[M-H]- 334.95522 157.2
[M+NH4]+ 353.99632 171.5
[M+K]+ 374.92566 158.5
[M+H-H2O]+ 318.95976 155.4
[M+HCOO]- 380.96070 167.6
[M+CH3COO]- 394.97635 199.4
[M+Na-2H]- 356.93717 160.9
[M]+ 335.96195 179.1
[M]- 335.96305 179.1
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.