PubChemLite - 618074-49-0 (C24H18BrFN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H18BrFN2O4/c1-32-19-7-4-16(12-18(19)26)22(29)20-21(15-2-5-17(25)6-3-15)28(24(31)23(20)30)13-14-8-10-27-11-9-14/h2-12,21,29H,13H2,1H3/b22-20+

InChIKey

YXWKWPZSIDRZOL-LSDHQDQOSA-N

Compound name

(4E)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-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]+	497.05068	210.4
[M+Na]+	519.03262	220.5
[M-H]-	495.03612	220.8
[M+NH4]+	514.07722	219.5
[M+K]+	535.00656	207.2
[M+H-H2O]+	479.04066	205.9
[M+HCOO]-	541.04160	224.4
[M+CH3COO]-	555.05725	231.6
[M+Na-2H]-	517.01807	207.0
[M]+	496.04285	227.8
[M]-	496.04395	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.05068

210.4

[M+Na]+

519.03262

220.5

[M-H]-

495.03612

220.8

[M+NH4]+

514.07722

219.5

[M+K]+

535.00656

207.2

[M+H-H2O]+

479.04066

205.9

[M+HCOO]-

541.04160

224.4

[M+CH3COO]-

555.05725

231.6

[M+Na-2H]-

517.01807

207.0

[M]+

496.04285

227.8

[M]-

496.04395

227.8

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

618074-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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