PubChemLite - 442551-01-1 (C25H27ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)Cl)O)OCC=C

InChI

InChI=1S/C25H27ClN2O4/c1-5-14-32-20-11-8-18(15-16(20)2)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,29H,1,12-14H2,2-4H3

InChIKey

BULZNCHNZDWXTE-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]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]+	455.17320	210.4
[M+Na]+	477.15514	217.5
[M-H]-	453.15864	219.0
[M+NH4]+	472.19974	220.4
[M+K]+	493.12908	210.9
[M+H-H2O]+	437.16318	201.7
[M+HCOO]-	499.16412	224.8
[M+CH3COO]-	513.17977	237.3
[M+Na-2H]-	475.14059	203.7
[M]+	454.16537	215.2
[M]-	454.16647	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17320

210.4

[M+Na]+

477.15514

217.5

[M-H]-

453.15864

219.0

[M+NH4]+

472.19974

220.4

[M+K]+

493.12908

210.9

[M+H-H2O]+

437.16318

201.7

[M+HCOO]-

499.16412

224.8

[M+CH3COO]-

513.17977

237.3

[M+Na-2H]-

475.14059

203.7

[M]+

454.16537

215.2

[M]-

454.16647

215.2

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

442551-01-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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