371129-26-9 (C24H19BrN2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)Br)/O

InChI

InChI=1S/C24H19BrN2O4/c1-31-19-10-6-17(7-11-19)22(28)20-21(16-4-8-18(25)9-5-16)27(24(30)23(20)29)14-15-3-2-12-26-13-15/h2-13,21,28H,14H2,1H3/b22-20+

InChIKey

UCCZCIAWBIGUQY-LSDHQDQOSA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

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]+	479.060106	206.0
[M+Na]+	501.042048	215.3
[M-H]-	477.045554	217.3
[M+NH4]+	496.086653	215.6
[M+K]+	517.015988	202.4
[M+H-H2O]+	461.050090	202.3
[M+HCOO]-	523.051031	221.1
[M+CH3COO]-	537.066681	216.0
[M+Na-2H]-	499.027496	204.0
[M]+	478.05228142	223.9
[M]-	478.05337858	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.060106

206.0

[M+Na]+

501.042048

215.3

[M-H]-

477.045554

217.3

[M+NH4]+

496.086653

215.6

[M+K]+

517.015988

202.4

[M+H-H2O]+

461.050090

202.3

[M+HCOO]-

523.051031

221.1

[M+CH3COO]-

537.066681

216.0

[M+Na-2H]-

499.027496

204.0

[M]+

478.05228142

223.9

[M]-

478.05337858

223.9

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

371129-26-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe