PubChemLite - 769148-03-0 (C26H25N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

NJXIKKJXTUBSHK-WPWMEQJKSA-N

Compound name

[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 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]+	476.18163	213.8
[M+Na]+	498.16357	216.1
[M-H]-	474.16707	224.0
[M+NH4]+	493.20817	220.1
[M+K]+	514.13751	214.0
[M+H-H2O]+	458.17161	201.6
[M+HCOO]-	520.17255	238.5
[M+CH3COO]-	534.18820	244.0
[M+Na-2H]-	496.14902	214.8
[M]+	475.17380	218.3
[M]-	475.17490	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18163

213.8

[M+Na]+

498.16357

216.1

[M-H]-

474.16707

224.0

[M+NH4]+

493.20817

220.1

[M+K]+

514.13751

214.0

[M+H-H2O]+

458.17161

201.6

[M+HCOO]-

520.17255

238.5

[M+CH3COO]-

534.18820

244.0

[M+Na-2H]-

496.14902

214.8

[M]+

475.17380

218.3

[M]-

475.17490

218.3

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

769148-03-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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