CID 500918

Dibrv-arau

Structural Information

Molecular Formula
C11H12Br2N2O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C=C(Br)Br
InChI
InChI=1S/C11H12Br2N2O6/c12-6(13)1-4-2-15(11(20)14-9(4)19)10-8(18)7(17)5(3-16)21-10/h1-2,5,7-8,10,16-18H,3H2,(H,14,19,20)/t5-,7-,8+,10-/m1/s1
InChIKey
IVNDDPVMTJKWCX-PJGXCUNHSA-N
Compound name
5-(2,2-dibromoethenyl)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.90622 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.91350 163.8
[M+Na]+ 448.89544 173.3
[M-H]- 424.89894 167.6
[M+NH4]+ 443.94004 174.9
[M+K]+ 464.86938 157.7
[M+H-H2O]+ 408.90348 170.5
[M+HCOO]- 470.90442 172.1
[M+CH3COO]- 484.92007 212.8
[M+Na-2H]- 446.88089 164.6
[M]+ 425.90567 195.9
[M]- 425.90677 195.9
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

No patent data available for this compound.