371204-28-3 (C25H21BrN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)Br)/O

InChI

InChI=1S/C25H21BrN2O4/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(26)8-6-17)28(25(31)24(21)30)14-16-4-3-11-27-13-16/h3-13,22,29H,14H2,1-2H3/b23-21+

InChIKey

LOEQCZJGVRRKNC-XTQSDGFTSA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)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]+	493.075756	210.3
[M+Na]+	515.057698	219.9
[M-H]-	491.061204	221.8
[M+NH4]+	510.102303	219.6
[M+K]+	531.031638	207.0
[M+H-H2O]+	475.065740	206.6
[M+HCOO]-	537.066681	225.0
[M+CH3COO]-	551.082331	231.9
[M+Na-2H]-	513.043146	207.1
[M]+	492.06793142	228.9
[M]-	492.06902858	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.075756

210.3

[M+Na]+

515.057698

219.9

[M-H]-

491.061204

221.8

[M+NH4]+

510.102303

219.6

[M+K]+

531.031638

207.0

[M+H-H2O]+

475.065740

206.6

[M+HCOO]-

537.066681

225.0

[M+CH3COO]-

551.082331

231.9

[M+Na-2H]-

513.043146

207.1

[M]+

492.06793142

228.9

[M]-

492.06902858

228.9

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

371204-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe