Schembl31543562 (C23H19ClF3NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19ClF3NO4/c1-22(2)17(11-19(24)23(25,26)27)20(22)21(30)32-18(12-28)13-4-3-5-16(10-13)31-15-8-6-14(29)7-9-15/h3-11,17-18,20,29H,1-2H3/b19-11-

InChIKey

AKPIWWIAYRNJBY-ODLFYWEKSA-N

Compound name

[cyano-[3-(4-hydroxyphenoxy)phenyl]methyl] 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]+	466.102736	190.5
[M+Na]+	488.084678	205.6
[M-H]-	464.088184	196.0
[M+NH4]+	483.129283	197.5
[M+K]+	504.058618	195.2
[M+H-H2O]+	448.092720	179.2
[M+HCOO]-	510.093661	199.8
[M+CH3COO]-	524.109311	237.3
[M+Na-2H]-	486.070126	190.5
[M]+	465.09491142	191.2
[M]-	465.09600858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.102736

190.5

[M+Na]+

488.084678

205.6

[M-H]-

464.088184

196.0

[M+NH4]+

483.129283

197.5

[M+K]+

504.058618

195.2

[M+H-H2O]+

448.092720

179.2

[M+HCOO]-

510.093661

199.8

[M+CH3COO]-

524.109311

237.3

[M+Na-2H]-

486.070126

190.5

[M]+

465.09491142

191.2

[M]-

465.09600858

191.2

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

Schembl31543562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe