880068-20-2 (C26H25N3O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)OC

InChI

InChI=1S/C26H25N3O6/c1-3-16-34-22-12-6-19(7-13-22)26(32)35-23-10-4-18(5-11-23)17-27-29-25(31)24(30)28-20-8-14-21(33-2)15-9-20/h4-15,17H,3,16H2,1-2H3,(H,28,30)(H,29,31)/b27-17+

InChIKey

PIDPOUDTQQBNEM-WPWMEQJKSA-N

Compound name

[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

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]+	476.181626	213.8
[M+Na]+	498.163568	216.1
[M-H]-	474.167074	224.0
[M+NH4]+	493.208173	220.1
[M+K]+	514.137508	214.0
[M+H-H2O]+	458.171610	201.6
[M+HCOO]-	520.172551	238.5
[M+CH3COO]-	534.188201	244.0
[M+Na-2H]-	496.149016	214.8
[M]+	475.17380142	218.3
[M]-	475.17489858	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.181626

213.8

[M+Na]+

498.163568

216.1

[M-H]-

474.167074

224.0

[M+NH4]+

493.208173

220.1

[M+K]+

514.137508

214.0

[M+H-H2O]+

458.171610

201.6

[M+HCOO]-

520.172551

238.5

[M+CH3COO]-

534.188201

244.0

[M+Na-2H]-

496.149016

214.8

[M]+

475.17380142

218.3

[M]-

475.17489858

218.3

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

880068-20-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe