PubChemLite - 75627-15-5 (C26H28N6O5S)

Structural Information

Molecular Formula

SMILES

CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=C(C=C3)OCCOS(=O)(=O)O)C

InChI

InChI=1S/C26H28N6O5S/c1-3-32(16-4-15-27)24-10-5-21(6-11-24)28-30-23-9-14-26(20(2)19-23)31-29-22-7-12-25(13-8-22)36-17-18-37-38(33,34)35/h5-14,19H,3-4,16-18H2,1-2H3,(H,33,34,35)

InChIKey

KSUYIPQJZPIGOG-UHFFFAOYSA-N

Compound name

2-[4-[[4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]ethyl hydrogen sulfate

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]+	537.19148	237.5
[M+Na]+	559.17342	242.7
[M-H]-	535.17692	248.0
[M+NH4]+	554.21802	242.1
[M+K]+	575.14736	239.5
[M+H-H2O]+	519.18146	218.1
[M+HCOO]-	581.18240	258.0
[M+CH3COO]-	595.19805	268.3
[M+Na-2H]-	557.15887	239.9
[M]+	536.18365	240.5
[M]-	536.18475	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19148

237.5

[M+Na]+

559.17342

242.7

[M-H]-

535.17692

248.0

[M+NH4]+

554.21802

242.1

[M+K]+

575.14736

239.5

[M+H-H2O]+

519.18146

218.1

[M+HCOO]-

581.18240

258.0

[M+CH3COO]-

595.19805

268.3

[M+Na-2H]-

557.15887

239.9

[M]+

536.18365

240.5

[M]-

536.18475

240.5

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

75627-15-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe