PubChemLite - 3'-o-et-5'-di(cl3et)tmp (C16H21Cl6N2O8P)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=C(C(=O)NC2=O)C

InChI

InChI=1S/C16H21Cl6N2O8P/c1-3-28-10-4-12(24-5-9(2)13(25)23-14(24)26)32-11(10)6-29-33(27,30-7-15(17,18)19)31-8-16(20,21)22/h5,10-12H,3-4,6-8H2,1-2H3,(H,23,25,26)/t10-,11+,12+/m0/s1

InChIKey

GAPIRFOVRFWBMZ-QJPTWQEYSA-N

Compound name

[(2R,3S,5R)-3-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2,2,2-trichloroethyl) phosphate

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]+	610.92398	216.2
[M+Na]+	632.90592	221.0
[M-H]-	608.90942	213.9
[M+NH4]+	627.95052	218.3
[M+K]+	648.87986	220.8
[M+H-H2O]+	592.91396	209.1
[M+HCOO]-	654.91490	204.3
[M+CH3COO]-	668.93055	242.6
[M+Na-2H]-	630.89137	212.4
[M]+	609.91615	220.0
[M]-	609.91725	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.92398

216.2

[M+Na]+

632.90592

221.0

[M-H]-

608.90942

213.9

[M+NH4]+

627.95052

218.3

[M+K]+

648.87986

220.8

[M+H-H2O]+

592.91396

209.1

[M+HCOO]-

654.91490

204.3

[M+CH3COO]-

668.93055

242.6

[M+Na-2H]-

630.89137

212.4

[M]+

609.91615

220.0

[M]-

609.91725

220.0

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

3'-o-et-5'-di(cl3et)tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe