PubChemLite - Einecs 265-541-9 (C31H29N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C#N)C(C#N)C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3

InChI

InChI=1S/C31H29N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16,27-28H,2,17-20H2,1H3

InChIKey

RBSBTQHUNDPDQR-UHFFFAOYSA-N

Compound name

2-[N-(2-benzoyloxyethyl)-4-(1,2-dicyano-3-ethoxy-3-oxopropyl)anilino]ethyl benzoate

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]+	540.21288	231.0
[M+Na]+	562.19482	235.2
[M-H]-	538.19832	234.7
[M+NH4]+	557.23942	232.3
[M+K]+	578.16876	229.3
[M+H-H2O]+	522.20286	211.4
[M+HCOO]-	584.20380	238.8
[M+CH3COO]-	598.21945	259.0
[M+Na-2H]-	560.18027	224.5
[M]+	539.20505	225.0
[M]-	539.20615	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.21288

231.0

[M+Na]+

562.19482

235.2

[M-H]-

538.19832

234.7

[M+NH4]+

557.23942

232.3

[M+K]+

578.16876

229.3

[M+H-H2O]+

522.20286

211.4

[M+HCOO]-

584.20380

238.8

[M+CH3COO]-

598.21945

259.0

[M+Na-2H]-

560.18027

224.5

[M]+

539.20505

225.0

[M]-

539.20615

225.0

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

Einecs 265-541-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe