PubChemLite - Schembl5898593 (C15H18BrFN2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C(CBr)F)OC(=O)C

InChI

InChI=1S/C15H18BrFN2O7/c1-7(20)24-6-12-11(25-8(2)21)3-13(26-12)19-5-9(10(17)4-16)14(22)18-15(19)23/h5,10-13H,3-4,6H2,1-2H3,(H,18,22,23)/t10?,11-,12+,13+/m0/s1

InChIKey

LJMDNOKWOOPRIO-FJAVPRTDSA-N

Compound name

[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

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]+	437.03542	184.5
[M+Na]+	459.01736	194.4
[M-H]-	435.02086	189.5
[M+NH4]+	454.06196	195.2
[M+K]+	474.99130	185.2
[M+H-H2O]+	419.02540	181.8
[M+HCOO]-	481.02634	197.3
[M+CH3COO]-	495.04199	218.8
[M+Na-2H]-	457.00281	182.3
[M]+	436.02759	205.9
[M]-	436.02869	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.03542

184.5

[M+Na]+

459.01736

194.4

[M-H]-

435.02086

189.5

[M+NH4]+

454.06196

195.2

[M+K]+

474.99130

185.2

[M+H-H2O]+

419.02540

181.8

[M+HCOO]-

481.02634

197.3

[M+CH3COO]-

495.04199

218.8

[M+Na-2H]-

457.00281

182.3

[M]+

436.02759

205.9

[M]-

436.02869

205.9

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

Schembl5898593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe