PubChemLite - 67875-27-8 (C27H25N5O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4

InChI

InChI=1S/C27H25N5O3S/c1-2-32(20-21-7-6-10-27(19-21)36(33,34)35)26-17-15-25(16-18-26)31-30-24-13-11-23(12-14-24)29-28-22-8-4-3-5-9-22/h3-19H,2,20H2,1H3,(H,33,34,35)

InChIKey

DEMDFPFHJIDMDP-UHFFFAOYSA-N

Compound name

3-[[N-ethyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]methyl]benzenesulfonic acid

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]+	500.17510	218.3
[M+Na]+	522.15704	231.3
[M+NH4]+	517.20164	224.7
[M+K]+	538.13098	220.4
[M-H]-	498.16054	229.4
[M+Na-2H]-	520.14249	232.3
[M]+	499.16727	223.7
[M]-	499.16837	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17510

218.3

[M+Na]+

522.15704

231.3

[M+NH4]+

517.20164

224.7

[M+K]+

538.13098

220.4

[M-H]-

498.16054

229.4

[M+Na-2H]-

520.14249

232.3

[M]+

499.16727

223.7

[M]-

499.16837

223.7

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

67875-27-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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