PubChemLite - Nsc641001 (C30H20ClNO5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=CC=C2C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C(=O)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H20ClNO5/c31-19-14-16-20(17-15-19)32-29(35)27(34)25(28-23-12-6-7-13-24(23)30(36)37-28)26(33)22-11-5-4-10-21(22)18-8-2-1-3-9-18/h1-17,25,28H,(H,32,35)

InChIKey

BHOBKTKWZATDJW-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-(2-phenylphenyl)butanamide

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]+	510.11028	221.9
[M+Na]+	532.09222	226.5
[M-H]-	508.09572	235.5
[M+NH4]+	527.13682	228.3
[M+K]+	548.06616	221.8
[M+H-H2O]+	492.10026	211.9
[M+HCOO]-	554.10120	235.1
[M+CH3COO]-	568.11685	229.4
[M+Na-2H]-	530.07767	218.9
[M]+	509.10245	225.1
[M]-	509.10355	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.11028

221.9

[M+Na]+

532.09222

226.5

[M-H]-

508.09572

235.5

[M+NH4]+

527.13682

228.3

[M+K]+

548.06616

221.8

[M+H-H2O]+

492.10026

211.9

[M+HCOO]-

554.10120

235.1

[M+CH3COO]-

568.11685

229.4

[M+Na-2H]-

530.07767

218.9

[M]+

509.10245

225.1

[M]-

509.10355

225.1

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

Nsc641001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe