PubChemLite - Chembl56020 (C23H16ClF3N2O2S)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=C(C=C1)C(=CC=C2)/C=C/C3=NC4=C(C=C3)C=C(C=C4)Cl)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C23H16ClF3N2O2S/c1-29(32(30,31)23(25,26)27)20-10-11-21-15(3-2-4-16(21)14-20)5-8-19-9-6-17-13-18(24)7-12-22(17)28-19/h2-14H,1H3/b8-5+

InChIKey

APXFDAWLCQPEAD-VMPITWQZSA-N

Compound name

N-[5-[(E)-2-(6-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide

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]+	477.06458	208.2
[M+Na]+	499.04652	219.4
[M-H]-	475.05002	212.9
[M+NH4]+	494.09112	218.4
[M+K]+	515.02046	210.8
[M+H-H2O]+	459.05456	196.6
[M+HCOO]-	521.05550	215.3
[M+CH3COO]-	535.07115	235.6
[M+Na-2H]-	497.03197	213.3
[M]+	476.05675	212.9
[M]-	476.05785	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.06458

208.2

[M+Na]+

499.04652

219.4

[M-H]-

475.05002

212.9

[M+NH4]+

494.09112

218.4

[M+K]+

515.02046

210.8

[M+H-H2O]+

459.05456

196.6

[M+HCOO]-

521.05550

215.3

[M+CH3COO]-

535.07115

235.6

[M+Na-2H]-

497.03197

213.3

[M]+

476.05675

212.9

[M]-

476.05785

212.9

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

Chembl56020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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