CID 446725

5-bromothienyldeoxyuridine

Structural Information

Molecular Formula
C13H13BrN2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Br)CO)O
InChI
InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChIKey
IGUZFFOBAZCVRK-VAOFZXAKSA-N
Compound name
5-(5-bromothiophen-2-yl)-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

4
References

57
Patents

387.97287 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.98015 170.6
[M+Na]+ 410.96209 183.8
[M-H]- 386.96559 179.1
[M+NH4]+ 406.00669 185.1
[M+K]+ 426.93603 172.1
[M+H-H2O]+ 370.97013 171.5
[M+HCOO]- 432.97107 182.5
[M+CH3COO]- 446.98672 183.6
[M+Na-2H]- 408.94754 169.4
[M]+ 387.97232 191.1
[M]- 387.97342 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe