PubChemLite - Chembl308830 (C11H13BrN2O5S)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](S2)CO)O)O)/C=C/Br

InChI

InChI=1S/C11H13BrN2O5S/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1

InChIKey

MKTKCOYEIQIULI-HQNLTJAPSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-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]+	364.98015	162.2
[M+Na]+	386.96209	174.5
[M-H]-	362.96559	164.8
[M+NH4]+	382.00669	176.4
[M+K]+	402.93603	159.9
[M+H-H2O]+	346.97013	162.3
[M+HCOO]-	408.97107	171.5
[M+CH3COO]-	422.98672	197.9
[M+Na-2H]-	384.94754	161.2
[M]+	363.97232	180.1
[M]-	363.97342	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.98015

162.2

[M+Na]+

386.96209

174.5

[M-H]-

362.96559

164.8

[M+NH4]+

382.00669

176.4

[M+K]+

402.93603

159.9

[M+H-H2O]+

346.97013

162.3

[M+HCOO]-

408.97107

171.5

[M+CH3COO]-

422.98672

197.9

[M+Na-2H]-

384.94754

161.2

[M]+

363.97232

180.1

[M]-

363.97342

180.1

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

Chembl308830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe