PubChemLite - 115365-31-6 (C13H16BrN2O9P)

Structural Information

Molecular Formula

SMILES

COC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O

InChI

InChI=1S/C13H16BrN2O9P/c1-23-13(20)26(21,22)24-6-9-8(17)4-10(25-9)16-5-7(2-3-14)11(18)15-12(16)19/h2-3,5,8-10,17H,4,6H2,1H3,(H,21,22)(H,15,18,19)/b3-2+/t8-,9+,10+/m0/s1

InChIKey

IOMTYAIBLZKYGP-YJCWOPNRSA-N

Compound name

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-methoxycarbonylphosphinic acid

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]+	454.98498	191.3
[M+Na]+	476.96692	200.2
[M-H]-	452.97042	194.0
[M+NH4]+	472.01152	200.0
[M+K]+	492.94086	190.9
[M+H-H2O]+	436.97496	187.4
[M+HCOO]-	498.97590	207.7
[M+CH3COO]-	512.99155	215.7
[M+Na-2H]-	474.95237	190.0
[M]+	453.97715	212.4
[M]-	453.97825	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.98498

191.3

[M+Na]+

476.96692

200.2

[M-H]-

452.97042

194.0

[M+NH4]+

472.01152

200.0

[M+K]+

492.94086

190.9

[M+H-H2O]+

436.97496

187.4

[M+HCOO]-

498.97590

207.7

[M+CH3COO]-

512.99155

215.7

[M+Na-2H]-

474.95237

190.0

[M]+

453.97715

212.4

[M]-

453.97825

212.4

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

115365-31-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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