PubChemLite - 100100-60-5 (C10H12BrN2O7P)

Structural Information

Molecular Formula

SMILES

COP1(=O)OC[C@@H]2[C@@H](O1)C[C@@H](O2)N3C=C(C(=O)NC3=O)Br

InChI

InChI=1S/C10H12BrN2O7P/c1-17-21(16)18-4-7-6(20-21)2-8(19-7)13-3-5(11)9(14)12-10(13)15/h3,6-8H,2,4H2,1H3,(H,12,14,15)/t6-,7+,8+,21?/m0/s1

InChIKey

SIFAVWDRJZCICO-RHODASDESA-N

Compound name

1-[(4aR,6R,7aS)-2-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-bromopyrimidine-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]+	382.96382	176.7
[M+Na]+	404.94576	188.6
[M-H]-	380.94926	184.0
[M+NH4]+	399.99036	190.1
[M+K]+	420.91970	182.3
[M+H-H2O]+	364.95380	174.2
[M+HCOO]-	426.95474	194.1
[M+CH3COO]-	440.97039	207.6
[M+Na-2H]-	402.93121	179.3
[M]+	381.95599	198.4
[M]-	381.95709	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.96382

176.7

[M+Na]+

404.94576

188.6

[M-H]-

380.94926

184.0

[M+NH4]+

399.99036

190.1

[M+K]+

420.91970

182.3

[M+H-H2O]+

364.95380

174.2

[M+HCOO]-

426.95474

194.1

[M+CH3COO]-

440.97039

207.6

[M+Na-2H]-

402.93121

179.3

[M]+

381.95599

198.4

[M]-

381.95709

198.4

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

100100-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe