PubChemLite - Brn 4613220 (C28H23ClN4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(CC(=N1)C2=CC=CC=C2N3C(C(C3=O)Cl)C4=CNC5=CC=CC=C54)C6=CC=CC=C6

InChI

InChI=1S/C28H23ClN4O2/c1-17(34)33-25(18-9-3-2-4-10-18)15-23(31-33)20-12-6-8-14-24(20)32-27(26(29)28(32)35)21-16-30-22-13-7-5-11-19(21)22/h2-14,16,25-27,30H,15H2,1H3

InChIKey

NAOMRHPFLILNIU-UHFFFAOYSA-N

Compound name

1-[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-3-chloro-4-(1H-indol-3-yl)azetidin-2-one

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]+	483.15822	212.1
[M+Na]+	505.14016	220.4
[M-H]-	481.14366	222.6
[M+NH4]+	500.18476	212.5
[M+K]+	521.11410	213.9
[M+H-H2O]+	465.14820	195.1
[M+HCOO]-	527.14914	221.7
[M+CH3COO]-	541.16479	219.3
[M+Na-2H]-	503.12561	206.4
[M]+	482.15039	222.2
[M]-	482.15149	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15822

212.1

[M+Na]+

505.14016

220.4

[M-H]-

481.14366

222.6

[M+NH4]+

500.18476

212.5

[M+K]+

521.11410

213.9

[M+H-H2O]+

465.14820

195.1

[M+HCOO]-

527.14914

221.7

[M+CH3COO]-

541.16479

219.3

[M+Na-2H]-

503.12561

206.4

[M]+

482.15039

222.2

[M]-

482.15149

222.2

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

Brn 4613220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe