CID 3005554

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

Structural Information

Molecular Formula
C12H16ClIN2O6
SMILES
COC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C(Cl)I
InChI
InChI=1S/C12H16ClIN2O6/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
OWBYXTJXRVODTO-YMPCNCKUSA-N
Compound name
5-(2-chloro-2-iodo-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

445.97415 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.98143 179.4
[M+Na]+ 468.96337 180.4
[M-H]- 444.96687 174.2
[M+NH4]+ 464.00797 185.3
[M+K]+ 484.93731 183.2
[M+H-H2O]+ 428.97141 169.5
[M+HCOO]- 490.97235 184.5
[M+CH3COO]- 504.98800 208.3
[M+Na-2H]- 466.94882 165.7
[M]+ 445.97360 179.1
[M]- 445.97470 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.