PubChemLite - Ivfru (C11H12FIN2O5)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)/C=C/I

InChI

InChI=1S/C11H12FIN2O5/c12-7-8(17)6(4-16)20-10(7)15-3-5(1-2-13)9(18)14-11(15)19/h1-3,6-8,10,16-17H,4H2,(H,14,18,19)/b2-1+/t6-,7+,8-,10-/m1/s1

InChIKey

PZPQPNSQTAMTEX-TUSGKMHUSA-N

Compound name

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione

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]+	398.98478	169.4
[M+Na]+	420.96672	172.2
[M-H]-	396.97022	163.1
[M+NH4]+	416.01132	176.7
[M+K]+	436.94066	173.9
[M+H-H2O]+	380.97476	158.2
[M+HCOO]-	442.97570	179.9
[M+CH3COO]-	456.99135	200.6
[M+Na-2H]-	418.95217	157.1
[M]+	397.97695	165.3
[M]-	397.97805	165.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.98478

169.4

[M+Na]+

420.96672

172.2

[M-H]-

396.97022

163.1

[M+NH4]+

416.01132

176.7

[M+K]+

436.94066

173.9

[M+H-H2O]+

380.97476

158.2

[M+HCOO]-

442.97570

179.9

[M+CH3COO]-

456.99135

200.6

[M+Na-2H]-

418.95217

157.1

[M]+

397.97695

165.3

[M]-

397.97805

165.3

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

Ivfru

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe