PubChemLite - Butanoic acid, 4-[(3,4-dichlorophenyl)[(2e)-3-(2,4-difluorophenyl)-2-propenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester (C23H21Cl2F2NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/C1=C(C=C(C=C1)F)F)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C23H21Cl2F2NO4/c1-23(2,3)32-22(31)20(29)13-21(30)28(16-8-9-17(24)18(25)12-16)10-4-5-14-6-7-15(26)11-19(14)27/h4-9,11-12H,10,13H2,1-3H3/b5-4+

InChIKey

AZCSXHODBKOSIC-SNAWJCMRSA-N

Compound name

tert-butyl 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]anilino)-2,4-dioxobutanoate

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]+	484.08885	205.6
[M+Na]+	506.07079	213.3
[M-H]-	482.07429	210.6
[M+NH4]+	501.11539	215.4
[M+K]+	522.04473	207.4
[M+H-H2O]+	466.07883	197.4
[M+HCOO]-	528.07977	214.4
[M+CH3COO]-	542.09542	239.5
[M+Na-2H]-	504.05624	201.8
[M]+	483.08102	212.4
[M]-	483.08212	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08885

205.6

[M+Na]+

506.07079

213.3

[M-H]-

482.07429

210.6

[M+NH4]+

501.11539

215.4

[M+K]+

522.04473

207.4

[M+H-H2O]+

466.07883

197.4

[M+HCOO]-

528.07977

214.4

[M+CH3COO]-

542.09542

239.5

[M+Na-2H]-

504.05624

201.8

[M]+

483.08102

212.4

[M]-

483.08212

212.4

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

Butanoic acid, 4-[(3,4-dichlorophenyl)[(2e)-3-(2,4-difluorophenyl)-2-propenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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