PubChemLite - 87444-03-9 (C25H24BrClN4O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2C(C(=O)N2NC(=O)C3=CC=CC=C3O)(CNC4=CC=C(C=C4)Br)Cl

InChI

InChI=1S/C25H24BrClN4O3/c1-30(2)19-13-7-16(8-14-19)22-25(27,15-28-18-11-9-17(26)10-12-18)24(34)31(22)29-23(33)20-5-3-4-6-21(20)32/h3-14,22,28,32H,15H2,1-2H3,(H,29,33)

InChIKey

CXUOOWLKKAGEPB-UHFFFAOYSA-N

Compound name

N-[3-[(4-bromoanilino)methyl]-3-chloro-2-[4-(dimethylamino)phenyl]-4-oxoazetidin-1-yl]-2-hydroxybenzamide

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]+	543.07928	212.2
[M+Na]+	565.06122	218.8
[M-H]-	541.06472	224.1
[M+NH4]+	560.10582	215.5
[M+K]+	581.03516	209.3
[M+H-H2O]+	525.06926	201.7
[M+HCOO]-	587.07020	225.6
[M+CH3COO]-	601.08585	249.7
[M+Na-2H]-	563.04667	213.2
[M]+	542.07145	239.8
[M]-	542.07255	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.07928

212.2

[M+Na]+

565.06122

218.8

[M-H]-

541.06472

224.1

[M+NH4]+

560.10582

215.5

[M+K]+

581.03516

209.3

[M+H-H2O]+

525.06926

201.7

[M+HCOO]-

587.07020

225.6

[M+CH3COO]-

601.08585

249.7

[M+Na-2H]-

563.04667

213.2

[M]+

542.07145

239.8

[M]-

542.07255

239.8

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

87444-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe