PubChemLite - Chembl2364538 (C11H12BrFN2O5)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)F)/C=C/Br

InChI

InChI=1S/C11H12BrFN2O5/c12-2-1-5-3-15(11(19)14-9(5)18)10-7(13)8(17)6(4-16)20-10/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m0/s1

InChIKey

RSXMBWPGSYJRMA-LXWWAJQASA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	350.99864	166.7
[M+Na]+	372.98058	179.3
[M-H]-	348.98408	169.8
[M+NH4]+	368.02518	180.1
[M+K]+	388.95452	166.8
[M+H-H2O]+	332.98862	164.9
[M+HCOO]-	394.98956	180.0
[M+CH3COO]-	409.00521	199.2
[M+Na-2H]-	370.96603	167.4
[M]+	349.99081	183.5
[M]-	349.99191	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.99864

166.7

[M+Na]+

372.98058

179.3

[M-H]-

348.98408

169.8

[M+NH4]+

368.02518

180.1

[M+K]+

388.95452

166.8

[M+H-H2O]+

332.98862

164.9

[M+HCOO]-

394.98956

180.0

[M+CH3COO]-

409.00521

199.2

[M+Na-2H]-

370.96603

167.4

[M]+

349.99081

183.5

[M]-

349.99191

183.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl2364538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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