PubChemLite - 94427-54-0 (C9H11BrN3O7P)

Structural Information

Molecular Formula

SMILES

C1C2C([C@H]([C@@H](O2)N3C=C(C(=NC3=O)N)Br)O)OP(=O)(O1)O

InChI

InChI=1S/C9H11BrN3O7P/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(19-8)2-18-21(16,17)20-6/h1,4-6,8,14H,2H2,(H,16,17)(H2,11,12,15)/t4?,5-,6?,8-/m1/s1

InChIKey

KVRJYVIDDOXHOC-DVMOCUDESA-N

Compound name

4-amino-5-bromo-1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one

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]+	383.95908	179.8
[M+Na]+	405.94102	190.8
[M-H]-	381.94452	185.5
[M+NH4]+	400.98562	191.9
[M+K]+	421.91496	183.8
[M+H-H2O]+	365.94906	176.6
[M+HCOO]-	427.95000	195.8
[M+CH3COO]-	441.96565	209.6
[M+Na-2H]-	403.92647	181.2
[M]+	382.95125	198.7
[M]-	382.95235	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.95908

179.8

[M+Na]+

405.94102

190.8

[M-H]-

381.94452

185.5

[M+NH4]+

400.98562

191.9

[M+K]+

421.91496

183.8

[M+H-H2O]+

365.94906

176.6

[M+HCOO]-

427.95000

195.8

[M+CH3COO]-

441.96565

209.6

[M+Na-2H]-

403.92647

181.2

[M]+

382.95125

198.7

[M]-

382.95235

198.7

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

94427-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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