PubChemLite - Budr-pfa (C10H12BrN2O9P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(C(=O)O)O)O

InChI

InChI=1S/C10H12BrN2O9P/c11-4-2-13(9(16)12-8(4)15)7-1-5(14)6(22-7)3-21-23(19,20)10(17)18/h2,5-7,14H,1,3H2,(H,17,18)(H,19,20)(H,12,15,16)/t5-,6+,7+/m0/s1

InChIKey

HPYYNJHETYNWMU-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]formic 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]+	414.95366	180.3
[M+Na]+	436.93560	189.4
[M-H]-	412.93910	182.0
[M+NH4]+	431.98020	189.7
[M+K]+	452.90954	180.4
[M+H-H2O]+	396.94364	176.7
[M+HCOO]-	458.94458	195.9
[M+CH3COO]-	472.96023	207.5
[M+Na-2H]-	434.92105	179.8
[M]+	413.94583	199.4
[M]-	413.94693	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.95366

180.3

[M+Na]+

436.93560

189.4

[M-H]-

412.93910

182.0

[M+NH4]+

431.98020

189.7

[M+K]+

452.90954

180.4

[M+H-H2O]+

396.94364

176.7

[M+HCOO]-

458.94458

195.9

[M+CH3COO]-

472.96023

207.5

[M+Na-2H]-

434.92105

179.8

[M]+

413.94583

199.4

[M]-

413.94693

199.4

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

Budr-pfa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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