PubChemLite - 617697-37-7 (C22H20BrNO5)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C(/C(=C(/C3=CC=C(C=C3)Br)\O)/C(=O)C2=O)C4=CC(=CC=C4)O

InChI

InChI=1S/C22H20BrNO5/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(25)11-14)24(22(28)21(18)27)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,25-26H,2,5,10,12H2/b20-18+

InChIKey

KQDCPOMHMGYSPE-CZIZESTLSA-N

Compound name

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-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]+	458.05978	203.7
[M+Na]+	480.04172	211.7
[M-H]-	456.04522	215.7
[M+NH4]+	475.08632	215.4
[M+K]+	496.01566	200.6
[M+H-H2O]+	440.04976	202.7
[M+HCOO]-	502.05070	216.8
[M+CH3COO]-	516.06635	221.0
[M+Na-2H]-	478.02717	198.5
[M]+	457.05195	219.1
[M]-	457.05305	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.05978

203.7

[M+Na]+

480.04172

211.7

[M-H]-

456.04522

215.7

[M+NH4]+

475.08632

215.4

[M+K]+

496.01566

200.6

[M+H-H2O]+

440.04976

202.7

[M+HCOO]-

502.05070

216.8

[M+CH3COO]-

516.06635

221.0

[M+Na-2H]-

478.02717

198.5

[M]+

457.05195

219.1

[M]-

457.05305

219.1

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

617697-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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