PubChemLite - Acetic acid, [bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]cyano-, ethyl ester (C36H45NO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=C1C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C1=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C#N

InChI

InChI=1S/C36H45NO4/c1-14-41-32(40)22(19-37)29-27(20-15-23(33(2,3)4)30(38)24(16-20)34(5,6)7)28(29)21-17-25(35(8,9)10)31(39)26(18-21)36(11,12)13/h15-18H,14H2,1-13H3

InChIKey

IWYGJMCZNICZCX-UHFFFAOYSA-N

Compound name

ethyl 2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2-cyanoacetate

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]+	556.34212	228.9
[M+Na]+	578.32406	240.6
[M-H]-	554.32756	238.7
[M+NH4]+	573.36866	232.2
[M+K]+	594.29800	232.0
[M+H-H2O]+	538.33210	220.0
[M+HCOO]-	600.33304	236.8
[M+CH3COO]-	614.34869	262.3
[M+Na-2H]-	576.30951	225.2
[M]+	555.33429	230.9
[M]-	555.33539	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.34212

228.9

[M+Na]+

578.32406

240.6

[M-H]-

554.32756

238.7

[M+NH4]+

573.36866

232.2

[M+K]+

594.29800

232.0

[M+H-H2O]+

538.33210

220.0

[M+HCOO]-

600.33304

236.8

[M+CH3COO]-

614.34869

262.3

[M+Na-2H]-

576.30951

225.2

[M]+

555.33429

230.9

[M]-

555.33539

230.9

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

Acetic acid, [bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]cyano-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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