PubChemLite - Tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'h-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate (C25H21Cl2F4NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C(=O)C=C(C4=CC(=C(C(=C4)Cl)F)Cl)C(F)(F)F

InChI

InChI=1S/C25H21Cl2F4NO4/c1-23(2,3)36-22(34)32-11-24(12-32)16-5-4-13(6-15(16)10-35-24)20(33)9-17(25(29,30)31)14-7-18(26)21(28)19(27)8-14/h4-9H,10-12H2,1-3H3

InChIKey

MPLJXQMBXAYJDQ-UHFFFAOYSA-N

Compound name

tert-butyl 6-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

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]+	546.08565	216.9
[M+Na]+	568.06759	225.3
[M-H]-	544.07109	220.3
[M+NH4]+	563.11219	220.4
[M+K]+	584.04153	222.0
[M+H-H2O]+	528.07563	203.7
[M+HCOO]-	590.07657	215.0
[M+CH3COO]-	604.09222	244.3
[M+Na-2H]-	566.05304	213.7
[M]+	545.07782	227.5
[M]-	545.07892	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.08565

216.9

[M+Na]+

568.06759

225.3

[M-H]-

544.07109

220.3

[M+NH4]+

563.11219

220.4

[M+K]+

584.04153

222.0

[M+H-H2O]+

528.07563

203.7

[M+HCOO]-

590.07657

215.0

[M+CH3COO]-

604.09222

244.3

[M+Na-2H]-

566.05304

213.7

[M]+

545.07782

227.5

[M]-

545.07892

227.5

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

Tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'h-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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