PubChemLite - Einecs 263-903-0 (C25H22ClN5O4)

Structural Information

Molecular Formula

SMILES

CCN(CCN1C(=O)C2=CC=CC=C2C1=O)C3=CC(=C(C=C3)N=NC4=C(C=C(C=C4)[N+](=O)[O-])Cl)C

InChI

InChI=1S/C25H22ClN5O4/c1-3-29(12-13-30-24(32)19-6-4-5-7-20(19)25(30)33)17-8-10-22(16(2)14-17)27-28-23-11-9-18(31(34)35)15-21(23)26/h4-11,14-15H,3,12-13H2,1-2H3

InChIKey

IDFURFDINRJNOG-UHFFFAOYSA-N

Compound name

2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl]isoindole-1,3-dione

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]+	492.14330	221.4
[M+Na]+	514.12524	226.9
[M-H]-	490.12874	234.2
[M+NH4]+	509.16984	230.3
[M+K]+	530.09918	218.0
[M+H-H2O]+	474.13328	214.4
[M+HCOO]-	536.13422	243.8
[M+CH3COO]-	550.14987	248.2
[M+Na-2H]-	512.11069	223.6
[M]+	491.13547	226.8
[M]-	491.13657	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.14330

221.4

[M+Na]+

514.12524

226.9

[M-H]-

490.12874

234.2

[M+NH4]+

509.16984

230.3

[M+K]+

530.09918

218.0

[M+H-H2O]+

474.13328

214.4

[M+HCOO]-

536.13422

243.8

[M+CH3COO]-

550.14987

248.2

[M+Na-2H]-

512.11069

223.6

[M]+

491.13547

226.8

[M]-

491.13657

226.8

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

Einecs 263-903-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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