CID 515111

133040-31-0

Structural Information

Molecular Formula
C12H12BrN3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC(=NO3)Br)CO)O
InChI
InChI=1S/C12H12BrN3O6/c13-9-2-7(22-15-9)5-3-16(12(20)14-11(5)19)10-1-6(18)8(4-17)21-10/h2-3,6,8,10,17-18H,1,4H2,(H,14,19,20)/t6-,8+,10+/m0/s1
InChIKey
YRCHLXHSNHGYIQ-SKWCMTHISA-N
Compound name
5-(3-bromo-1,2-oxazol-5-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

3
References

0
Patents

372.99094 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.99822 171.5
[M+Na]+ 395.98016 183.8
[M-H]- 371.98366 179.0
[M+NH4]+ 391.02476 182.8
[M+K]+ 411.95410 174.3
[M+H-H2O]+ 355.98820 170.6
[M+HCOO]- 417.98914 185.5
[M+CH3COO]- 432.00479 202.6
[M+Na-2H]- 393.96561 172.2
[M]+ 372.99039 191.2
[M]- 372.99149 191.2
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.