CID 511990

61135-36-2

Structural Information

Molecular Formula
C11H12Br2N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C=C(Br)Br)CO)O
InChI
InChI=1S/C11H12Br2N2O5/c12-8(13)1-5-3-15(11(19)14-10(5)18)9-2-6(17)7(4-16)20-9/h1,3,6-7,9,16-17H,2,4H2,(H,14,18,19)/t6-,7+,9+/m0/s1
InChIKey
OGFRDDQDVKGOPG-LKEWCRSYSA-N
Compound name
5-(2,2-dibromoethenyl)-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

2
Patents

409.9113 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.91858 161.9
[M+Na]+ 432.90052 171.6
[M-H]- 408.90402 166.6
[M+NH4]+ 427.94512 174.1
[M+K]+ 448.87446 156.2
[M+H-H2O]+ 392.90856 168.8
[M+HCOO]- 454.90950 171.4
[M+CH3COO]- 468.92515 211.5
[M+Na-2H]- 430.88597 163.6
[M]+ 409.91075 194.3
[M]- 409.91185 194.3
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