CID 451830

Thymidine, 3'-bromo-3'-deoxy-

Structural Information

Molecular Formula
C10H13BrN2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)Br
InChI
InChI=1S/C10H13BrN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
InChIKey
VSYTWOCFTNWUQF-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

304.00586 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01314 156.7
[M+Na]+ 326.99508 169.4
[M-H]- 302.99858 162.3
[M+NH4]+ 322.03968 172.6
[M+K]+ 342.96902 158.4
[M+H-H2O]+ 287.00312 155.9
[M+HCOO]- 349.00406 172.6
[M+CH3COO]- 363.01971 193.8
[M+Na-2H]- 324.98053 159.7
[M]+ 304.00531 175.1
[M]- 304.00641 175.1
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