PubChemLite - 618074-48-9 (C22H19BrClNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19BrClNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1,3-4,6-9,11,17,19,26H,2,5,10,12H2/b20-18+

InChIKey

NCVOOBQRDWRMBZ-CZIZESTLSA-N

Compound name

(4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-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]+	476.02588	208.7
[M+Na]+	498.00782	218.6
[M-H]-	474.01132	221.8
[M+NH4]+	493.05242	221.5
[M+K]+	513.98176	205.9
[M+H-H2O]+	458.01586	207.9
[M+HCOO]-	520.01680	218.8
[M+CH3COO]-	534.03245	219.3
[M+Na-2H]-	495.99327	203.2
[M]+	475.01805	226.7
[M]-	475.01915	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.02588

208.7

[M+Na]+

498.00782

218.6

[M-H]-

474.01132

221.8

[M+NH4]+

493.05242

221.5

[M+K]+

513.98176

205.9

[M+H-H2O]+

458.01586

207.9

[M+HCOO]-

520.01680

218.8

[M+CH3COO]-

534.03245

219.3

[M+Na-2H]-

495.99327

203.2

[M]+

475.01805

226.7

[M]-

475.01915

226.7

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

618074-48-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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