1125812-56-7 (C26H16ClF9N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2C(=O)NCC(=O)NCC(F)(F)F)C(=O)C=C(C3=CC(=CC(=C3)Cl)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C26H16ClF9N2O3/c27-15-8-13(7-14(9-15)25(31,32)33)20(26(34,35)36)10-21(39)18-5-6-19(17-4-2-1-3-16(17)18)23(41)37-11-22(40)38-12-24(28,29)30/h1-10H,11-12H2,(H,37,41)(H,38,40)

InChIKey

IDDNCMBDEJQRDY-UHFFFAOYSA-N

Compound name

4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

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]+	611.077836	231.2
[M+Na]+	633.059778	238.5
[M-H]-	609.063284	227.0
[M+NH4]+	628.104383	234.6
[M+K]+	649.033718	230.2
[M+H-H2O]+	593.067820	216.4
[M+HCOO]-	655.068761	232.1
[M+CH3COO]-	669.084411	260.2
[M+Na-2H]-	631.045226	228.1
[M]+	610.07001142	222.9
[M]-	610.07110858	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.077836

231.2

[M+Na]+

633.059778

238.5

[M-H]-

609.063284

227.0

[M+NH4]+

628.104383

234.6

[M+K]+

649.033718

230.2

[M+H-H2O]+

593.067820

216.4

[M+HCOO]-

655.068761

232.1

[M+CH3COO]-

669.084411

260.2

[M+Na-2H]-

631.045226

228.1

[M]+

610.07001142

222.9

[M]-

610.07110858

222.9

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

1125812-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe