CID 3005552

5-(2-bromo-2-chloro-1-methoxyethyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C12H16BrClN2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(Cl)Br
InChI
InChI=1S/C12H16BrClN2O6/c1-21-9(10(13)14)5-3-16(12(20)15-11(5)19)8-2-6(18)7(4-17)22-8/h3,6-10,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,8+,9?,10?/m0/s1
InChIKey
SIEMZFJOAJJDRZ-YMPCNCKUSA-N
Compound name
5-(2-bromo-2-chloro-1-methoxyethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.98804 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.99532 173.9
[M+Na]+ 420.97726 184.9
[M-H]- 396.98076 178.1
[M+NH4]+ 416.02186 186.0
[M+K]+ 436.95120 173.4
[M+H-H2O]+ 380.98530 173.4
[M+HCOO]- 442.98624 181.9
[M+CH3COO]- 457.00189 206.9
[M+Na-2H]- 418.96271 173.5
[M]+ 397.98749 194.5
[M]- 397.98859 194.5
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.