PubChemLite - Bis(2-((4-(2,2-dicyanovinyl)-3-methylphenyl)ethylamino)ethyl) adipate (C36H40N6O4)

Structural Information

Molecular Formula

SMILES

CCN(CCC(=O)OCCCCC(=O)OCCN(CC)C1=CC(=C(C=C1)C=C(C#N)C#N)C)C2=CC(=C(C=C2)C=C(C#N)C#N)C

InChI

InChI=1S/C36H40N6O4/c1-5-41(33-12-10-31(27(3)19-33)21-29(23-37)24-38)15-14-36(44)45-17-8-7-9-35(43)46-18-16-42(6-2)34-13-11-32(28(4)20-34)22-30(25-39)26-40/h10-13,19-22H,5-9,14-18H2,1-4H3

InChIKey

SNQGOOIWXLIOLV-UHFFFAOYSA-N

Compound name

2-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]ethyl 5-[3-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]propanoyloxy]pentanoate

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]+	621.31838	186.7
[M+Na]+	643.30032	189.7
[M-H]-	619.30382	189.6
[M+NH4]+	638.34492	187.1
[M+K]+	659.27426	187.0
[M+H-H2O]+	603.30836	177.4
[M+HCOO]-	665.30930	186.9
[M+CH3COO]-	679.32495	261.3
[M+Na-2H]-	641.28577	180.9
[M]+	620.31055	182.1
[M]-	620.31165	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.31838

186.7

[M+Na]+

643.30032

189.7

[M-H]-

619.30382

189.6

[M+NH4]+

638.34492

187.1

[M+K]+

659.27426

187.0

[M+H-H2O]+

603.30836

177.4

[M+HCOO]-

665.30930

186.9

[M+CH3COO]-

679.32495

261.3

[M+Na-2H]-

641.28577

180.9

[M]+

620.31055

182.1

[M]-

620.31165

182.1

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

Bis(2-((4-(2,2-dicyanovinyl)-3-methylphenyl)ethylamino)ethyl) adipate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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