PubChemLite - Dtxsid101353413 (C20H14Cl2F4N2O2)

Structural Information

Molecular Formula

SMILES

C1C(=NO[C@@]1(C2=CC(=C(C(=C2)Cl)F)Cl)C(F)(F)F)C3=CC4=C(C=C3)C5(CNC5)OC4

InChI

InChI=1S/C20H14Cl2F4N2O2/c21-14-4-12(5-15(22)17(14)23)19(20(24,25)26)6-16(28-30-19)10-1-2-13-11(3-10)7-29-18(13)8-27-9-18/h1-5,27H,6-9H2/t19-/m0/s1

InChIKey

JYEPRXORSDNHKQ-IBGZPJMESA-N

Compound name

6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]

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]+	461.04411	189.1
[M+Na]+	483.02605	200.8
[M-H]-	459.02955	194.3
[M+NH4]+	478.07065	196.4
[M+K]+	498.99999	196.3
[M+H-H2O]+	443.03409	175.5
[M+HCOO]-	505.03503	189.5
[M+CH3COO]-	519.05068	197.8
[M+Na-2H]-	481.01150	188.8
[M]+	460.03628	196.8
[M]-	460.03738	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.04411

189.1

[M+Na]+

483.02605

200.8

[M-H]-

459.02955

194.3

[M+NH4]+

478.07065

196.4

[M+K]+

498.99999

196.3

[M+H-H2O]+

443.03409

175.5

[M+HCOO]-

505.03503

189.5

[M+CH3COO]-

519.05068

197.8

[M+Na-2H]-

481.01150

188.8

[M]+

460.03628

196.8

[M]-

460.03738

196.8

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

Dtxsid101353413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe