882037-80-1 (C31H23ClN2O4)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N/N=C/C1=C(C=CC2=CC=CC=C21)OC(=O)C3=CC=C(C=C3)Cl)OC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C31H23ClN2O4/c1-20(37-28-12-6-9-21-7-3-5-11-26(21)28)30(35)34-33-19-27-25-10-4-2-8-22(25)15-18-29(27)38-31(36)23-13-16-24(32)17-14-23/h2-20H,1H3,(H,34,35)/b33-19+

InChIKey

RMKKIWMGZKTGHK-HNSNBQBZSA-N

Compound name

[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate

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]+	523.141916	225.3
[M+Na]+	545.123858	231.0
[M-H]-	521.127364	236.8
[M+NH4]+	540.168463	232.6
[M+K]+	561.097798	225.0
[M+H-H2O]+	505.131900	213.2
[M+HCOO]-	567.132841	242.3
[M+CH3COO]-	581.148491	232.7
[M+Na-2H]-	543.109306	228.7
[M]+	522.13409142	231.9
[M]-	522.13518858	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.141916

225.3

[M+Na]+

545.123858

231.0

[M-H]-

521.127364

236.8

[M+NH4]+

540.168463

232.6

[M+K]+

561.097798

225.0

[M+H-H2O]+

505.131900

213.2

[M+HCOO]-

567.132841

242.3

[M+CH3COO]-

581.148491

232.7

[M+Na-2H]-

543.109306

228.7

[M]+

522.13409142

231.9

[M]-

522.13518858

231.9

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

882037-80-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe