PubChemLite - 117627-08-4 (C11H14BrN2O9P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)OC(=O)CP(=O)(O)O

InChI

InChI=1S/C11H14BrN2O9P/c12-5-2-14(11(18)13-10(5)17)8-1-6(7(3-15)22-8)23-9(16)4-24(19,20)21/h2,6-8,15H,1,3-4H2,(H,13,17,18)(H2,19,20,21)/t6-,7+,8+/m0/s1

InChIKey

UHCRRTILRFWBCQ-XLPZGREQSA-N

Compound name

[2-[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic 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]+	428.96932	185.0
[M+Na]+	450.95126	193.8
[M-H]-	426.95476	186.6
[M+NH4]+	445.99586	194.0
[M+K]+	466.92520	184.7
[M+H-H2O]+	410.95930	181.4
[M+HCOO]-	472.96024	200.4
[M+CH3COO]-	486.97589	209.7
[M+Na-2H]-	448.93671	184.0
[M]+	427.96149	204.4
[M]-	427.96259	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.96932

185.0

[M+Na]+

450.95126

193.8

[M-H]-

426.95476

186.6

[M+NH4]+

445.99586

194.0

[M+K]+

466.92520

184.7

[M+H-H2O]+

410.95930

181.4

[M+HCOO]-

472.96024

200.4

[M+CH3COO]-

486.97589

209.7

[M+Na-2H]-

448.93671

184.0

[M]+

427.96149

204.4

[M]-

427.96259

204.4

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

117627-08-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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