PubChemLite - [2-amino-2-oxo-1-(3-phenoxyphenyl)ethyl] 3-[(z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (C23H21ClF3NO4)

Structural Information

Molecular Formula

SMILES

CC1(C(C1C(=O)OC(C2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)N)/C=C(/C(F)(F)F)\Cl)C

InChI

InChI=1S/C23H21ClF3NO4/c1-22(2)16(12-17(24)23(25,26)27)18(22)21(30)32-19(20(28)29)13-7-6-10-15(11-13)31-14-8-4-3-5-9-14/h3-12,16,18-19H,1-2H3,(H2,28,29)/b17-12-

InChIKey

ULWFXSSYAJIHDT-ATVHPVEESA-N

Compound name

[2-amino-2-oxo-1-(3-phenoxyphenyl)ethyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-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]+	468.11838	191.5
[M+Na]+	490.10032	199.0
[M-H]-	466.10382	197.0
[M+NH4]+	485.14492	197.3
[M+K]+	506.07426	193.6
[M+H-H2O]+	450.10836	183.2
[M+HCOO]-	512.10930	202.4
[M+CH3COO]-	526.12495	234.9
[M+Na-2H]-	488.08577	189.6
[M]+	467.11055	194.9
[M]-	467.11165	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.11838

191.5

[M+Na]+

490.10032

199.0

[M-H]-

466.10382

197.0

[M+NH4]+

485.14492

197.3

[M+K]+

506.07426

193.6

[M+H-H2O]+

450.10836

183.2

[M+HCOO]-

512.10930

202.4

[M+CH3COO]-

526.12495

234.9

[M+Na-2H]-

488.08577

189.6

[M]+

467.11055

194.9

[M]-

467.11165

194.9

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

[2-amino-2-oxo-1-(3-phenoxyphenyl)ethyl] 3-[(z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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