765275-90-9 (C28H23N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H23N3O4/c1-18-7-5-10-21(15-18)28(34)35-25-14-13-20-9-3-4-12-23(20)24(25)17-29-31-27(33)26(32)30-22-11-6-8-19(2)16-22/h3-17H,1-2H3,(H,30,32)(H,31,33)/b29-17+

InChIKey

BAGOXAUTHITOQS-STBIYBPSSA-N

Compound name

[1-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-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]+	466.176126	213.2
[M+Na]+	488.158068	217.1
[M-H]-	464.161574	224.3
[M+NH4]+	483.202673	221.0
[M+K]+	504.132008	212.8
[M+H-H2O]+	448.166110	201.3
[M+HCOO]-	510.167051	236.2
[M+CH3COO]-	524.182701	244.7
[M+Na-2H]-	486.143516	215.3
[M]+	465.16830142	214.7
[M]-	465.16939858	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.176126

213.2

[M+Na]+

488.158068

217.1

[M-H]-

464.161574

224.3

[M+NH4]+

483.202673

221.0

[M+K]+

504.132008

212.8

[M+H-H2O]+

448.166110

201.3

[M+HCOO]-

510.167051

236.2

[M+CH3COO]-

524.182701

244.7

[M+Na-2H]-

486.143516

215.3

[M]+

465.16830142

214.7

[M]-

465.16939858

214.7

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

765275-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe