PubChemLite - Ph-se-cf3-ddt (C16H15F3N2O4Se)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)[Se]C3=CC=CC=C3

InChI

InChI=1S/C16H15F3N2O4Se/c17-16(18,19)10-7-21(15(24)20-14(10)23)13-6-12(11(8-22)25-13)26-9-4-2-1-3-5-9/h1-5,7,11-13,22H,6,8H2,(H,20,23,24)/t11-,12+,13-/m1/s1

InChIKey

CIBVWXDNMBVPBB-FRRDWIJNSA-N

Compound name

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylselanyloxolan-2-yl]-5-(trifluoromethyl)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]+	437.02220	194.0
[M+Na]+	459.00414	202.4
[M-H]-	435.00764	195.5
[M+NH4]+	454.04874	202.0
[M+K]+	474.97808	196.7
[M+H-H2O]+	419.01218	182.3
[M+HCOO]-	481.01312	205.5
[M+CH3COO]-	495.02877	211.3
[M+Na-2H]-	456.98959	192.3
[M]+	436.01437	189.8
[M]-	436.01547	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.02220

194.0

[M+Na]+

459.00414

202.4

[M-H]-

435.00764

195.5

[M+NH4]+

454.04874

202.0

[M+K]+

474.97808

196.7

[M+H-H2O]+

419.01218

182.3

[M+HCOO]-

481.01312

205.5

[M+CH3COO]-

495.02877

211.3

[M+Na-2H]-

456.98959

192.3

[M]+

436.01437

189.8

[M]-

436.01547

189.8

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

Ph-se-cf3-ddt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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