PubChemLite - Ns00117367 (C22H18Cl2FNO4)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@@H]1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=C(C=C3)O)C=C(Cl)Cl)C

InChI

InChI=1S/C22H18Cl2FNO4/c1-22(2)15(10-19(23)24)20(22)21(28)30-18(11-26)12-3-8-16(25)17(9-12)29-14-6-4-13(27)5-7-14/h3-10,15,18,20,27H,1-2H3/t15-,18?,20+/m0/s1

InChIKey

GGHOICXUOHBFJW-BEHPGTHXSA-N

Compound name

[cyano-[4-fluoro-3-(4-hydroxyphenoxy)phenyl]methyl] (1S,3R)-3-(2,2-dichloroethenyl)-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]+	450.06698	184.2
[M+Na]+	472.04892	200.8
[M-H]-	448.05242	192.0
[M+NH4]+	467.09352	192.9
[M+K]+	488.02286	189.6
[M+H-H2O]+	432.05696	175.5
[M+HCOO]-	494.05790	193.0
[M+CH3COO]-	508.07355	234.8
[M+Na-2H]-	470.03437	184.0
[M]+	449.05915	188.9
[M]-	449.06025	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.06698

184.2

[M+Na]+

472.04892

200.8

[M-H]-

448.05242

192.0

[M+NH4]+

467.09352

192.9

[M+K]+

488.02286

189.6

[M+H-H2O]+

432.05696

175.5

[M+HCOO]-

494.05790

193.0

[M+CH3COO]-

508.07355

234.8

[M+Na-2H]-

470.03437

184.0

[M]+

449.05915

188.9

[M]-

449.06025

188.9

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

Ns00117367

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe