PubChemLite - Einecs 248-050-4 (C23H26ClN5O7)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C23H26ClN5O7/c1-4-23(32)25-22-14-17(28(9-11-35-15(2)30)10-12-36-16(3)31)5-8-21(22)27-26-20-7-6-18(29(33)34)13-19(20)24/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,32)

InChIKey

ZDORFLXCSSFUIE-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(propanoylamino)anilino]ethyl acetate

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]+	520.15938	222.9
[M+Na]+	542.14132	224.4
[M-H]-	518.14482	232.4
[M+NH4]+	537.18592	228.9
[M+K]+	558.11526	219.9
[M+H-H2O]+	502.14936	216.9
[M+HCOO]-	564.15030	246.4
[M+CH3COO]-	578.16595	252.7
[M+Na-2H]-	540.12677	223.9
[M]+	519.15155	231.2
[M]-	519.15265	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.15938

222.9

[M+Na]+

542.14132

224.4

[M-H]-

518.14482

232.4

[M+NH4]+

537.18592

228.9

[M+K]+

558.11526

219.9

[M+H-H2O]+

502.14936

216.9

[M+HCOO]-

564.15030

246.4

[M+CH3COO]-

578.16595

252.7

[M+Na-2H]-

540.12677

223.9

[M]+

519.15155

231.2

[M]-

519.15265

231.2

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

Einecs 248-050-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe