769157-27-9 (C28H23N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=O)C(=O)NC4=CC=C(C=C4)OC

InChI

InChI=1S/C28H23N3O5/c1-18-7-9-20(10-8-18)28(34)36-25-16-11-19-5-3-4-6-23(19)24(25)17-29-31-27(33)26(32)30-21-12-14-22(35-2)15-13-21/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17+

InChIKey

ONUVXVSHYZTYLD-STBIYBPSSA-N

Compound name

[1-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

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]+	482.171036	215.5
[M+Na]+	504.152978	219.0
[M-H]-	480.156484	226.6
[M+NH4]+	499.197583	222.4
[M+K]+	520.126918	215.7
[M+H-H2O]+	464.161020	203.3
[M+HCOO]-	526.161961	238.6
[M+CH3COO]-	540.177611	246.9
[M+Na-2H]-	502.138426	217.9
[M]+	481.16321142	218.3
[M]-	481.16430858	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.171036

215.5

[M+Na]+

504.152978

219.0

[M-H]-

480.156484

226.6

[M+NH4]+

499.197583

222.4

[M+K]+

520.126918

215.7

[M+H-H2O]+

464.161020

203.3

[M+HCOO]-

526.161961

238.6

[M+CH3COO]-

540.177611

246.9

[M+Na-2H]-

502.138426

217.9

[M]+

481.16321142

218.3

[M]-

481.16430858

218.3

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

769157-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe