PubChemLite - Chembl56307 (C27H18F3NO3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(F)(F)F)/C=C/C2=CC=CC3=C2C=CC(=C3)NC(=O)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H18F3NO3/c28-27(29,30)22-6-1-3-17(15-22)7-8-18-4-2-5-21-16-23(13-14-24(18)21)31-25(32)19-9-11-20(12-10-19)26(33)34/h1-16H,(H,31,32)(H,33,34)/b8-7+

InChIKey

UCWOIKLFXNCPMM-BQYQJAHWSA-N

Compound name

4-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid

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]+	462.13115	210.1
[M+Na]+	484.11309	216.3
[M-H]-	460.11659	214.9
[M+NH4]+	479.15769	217.5
[M+K]+	500.08703	208.4
[M+H-H2O]+	444.12113	197.2
[M+HCOO]-	506.12207	224.3
[M+CH3COO]-	520.13772	233.9
[M+Na-2H]-	482.09854	210.6
[M]+	461.12332	205.6
[M]-	461.12442	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13115

210.1

[M+Na]+

484.11309

216.3

[M-H]-

460.11659

214.9

[M+NH4]+

479.15769

217.5

[M+K]+

500.08703

208.4

[M+H-H2O]+

444.12113

197.2

[M+HCOO]-

506.12207

224.3

[M+CH3COO]-

520.13772

233.9

[M+Na-2H]-

482.09854

210.6

[M]+

461.12332

205.6

[M]-

461.12442

205.6

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

Chembl56307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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