PubChemLite - 115365-36-1 (C14H20ClN2O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)CCCl)O

InChI

InChI=1S/C14H20ClN2O9P/c1-2-24-14(21)27(22,23)25-7-10-9(18)5-11(26-10)17-6-8(3-4-15)12(19)16-13(17)20/h6,9-11,18H,2-5,7H2,1H3,(H,22,23)(H,16,19,20)/t9-,10+,11+/m0/s1

InChIKey

KALJOENUGQBZRR-HBNTYKKESA-N

Compound name

[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-ethoxycarbonylphosphinic 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]+	427.06678	185.9
[M+Na]+	449.04872	192.5
[M-H]-	425.05222	186.4
[M+NH4]+	444.09332	192.9
[M+K]+	465.02266	190.9
[M+H-H2O]+	409.05676	177.2
[M+HCOO]-	471.05770	200.2
[M+CH3COO]-	485.07335	215.5
[M+Na-2H]-	447.03417	183.6
[M]+	426.05895	192.5
[M]-	426.06005	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.06678

185.9

[M+Na]+

449.04872

192.5

[M-H]-

425.05222

186.4

[M+NH4]+

444.09332

192.9

[M+K]+

465.02266

190.9

[M+H-H2O]+

409.05676

177.2

[M+HCOO]-

471.05770

200.2

[M+CH3COO]-

485.07335

215.5

[M+Na-2H]-

447.03417

183.6

[M]+

426.05895

192.5

[M]-

426.06005

192.5

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

115365-36-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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