CID 5273017

3-chloro-2',3'-dideoxybvurd

Structural Information

Molecular Formula
C11H12BrClN2O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)Cl
InChI
InChI=1S/C11H12BrClN2O4/c12-2-1-6-4-15(11(18)14-10(6)17)9-3-7(13)8(5-16)19-9/h1-2,4,7-9,16H,3,5H2,(H,14,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKey
MSJGPEBCSLBJRF-PIXDULNESA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

349.9669 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.97418 165.3
[M+Na]+ 372.95612 178.8
[M-H]- 348.95962 170.7
[M+NH4]+ 368.00072 180.3
[M+K]+ 388.93006 165.4
[M+H-H2O]+ 332.96416 165.0
[M+HCOO]- 394.96510 176.7
[M+CH3COO]- 408.98075 198.8
[M+Na-2H]- 370.94157 167.5
[M]+ 349.96635 185.1
[M]- 349.96745 185.1
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