PubChemLite - Einecs 286-879-3 (C27H31ClN8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)N=NC3=CC=CC=C3)Cl)NCCCOC)NCCCOC)C#N

InChI

InChI=1S/C27H31ClN8O2/c1-19-22(18-29)26(30-13-7-15-37-2)32-27(31-14-8-16-38-3)25(19)36-35-24-12-11-21(17-23(24)28)34-33-20-9-5-4-6-10-20/h4-6,9-12,17H,7-8,13-16H2,1-3H3,(H2,30,31,32)

InChIKey

XBRHSBAEGUSQAN-UHFFFAOYSA-N

Compound name

5-[(2-chloro-4-phenyldiazenylphenyl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

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]+	535.23308	233.8
[M+Na]+	557.21502	240.1
[M-H]-	533.21852	242.7
[M+NH4]+	552.25962	238.1
[M+K]+	573.18896	234.4
[M+H-H2O]+	517.22306	213.8
[M+HCOO]-	579.22400	255.9
[M+CH3COO]-	593.23965	274.0
[M+Na-2H]-	555.20047	235.7
[M]+	534.22525	236.8
[M]-	534.22635	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.23308

233.8

[M+Na]+

557.21502

240.1

[M-H]-

533.21852

242.7

[M+NH4]+

552.25962

238.1

[M+K]+

573.18896

234.4

[M+H-H2O]+

517.22306

213.8

[M+HCOO]-

579.22400

255.9

[M+CH3COO]-

593.23965

274.0

[M+Na-2H]-

555.20047

235.7

[M]+

534.22525

236.8

[M]-

534.22635

236.8

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

Einecs 286-879-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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