PubChemLite - 2-methyl-3-phenylbenzyl-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)2,2-dimethyl cyclopanecarboxylate (C23H22ClF3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=CC=CC=C2)CC(=O)C3C(C3(C)C)/C=C(\C(F)(F)F)/Cl

InChI

InChI=1S/C23H22ClF3O/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)12-19(28)21-18(22(21,2)3)13-20(24)23(25,26)27/h4-11,13,18,21H,12H2,1-3H3/b20-13+

InChIKey

URDFVRKNOVHDTP-DEDYPNTBSA-N

Compound name

1-[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-(2-methyl-3-phenylphenyl)ethanone

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]+	407.13841	180.6
[M+Na]+	429.12035	190.4
[M-H]-	405.12385	186.8
[M+NH4]+	424.16495	190.0
[M+K]+	445.09429	183.2
[M+H-H2O]+	389.12839	171.6
[M+HCOO]-	451.12933	192.1
[M+CH3COO]-	465.14498	225.6
[M+Na-2H]-	427.10580	179.9
[M]+	406.13058	183.1
[M]-	406.13168	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13841

180.6

[M+Na]+

429.12035

190.4

[M-H]-

405.12385

186.8

[M+NH4]+

424.16495

190.0

[M+K]+

445.09429

183.2

[M+H-H2O]+

389.12839

171.6

[M+HCOO]-

451.12933

192.1

[M+CH3COO]-

465.14498

225.6

[M+Na-2H]-

427.10580

179.9

[M]+

406.13058

183.1

[M]-

406.13168

183.1

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

2-methyl-3-phenylbenzyl-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)2,2-dimethyl cyclopanecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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