CID 16205936

94006-36-7

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₅S

SMILES

CC(C)(C)C(=O)OC1=C(C=C(C2=CC=CC=C21)S(=O)(=O)O)N=NC3=CC=CC=N3

InChI

InChI=1S/C20H19N3O5S/c1-20(2,3)19(24)28-18-14-9-5-4-8-13(14)16(29(25,26)27)12-15(18)22-23-17-10-6-7-11-21-17/h4-12H,1-3H3,(H,25,26,27)

InChIKey

AIOACQSIUYJNGF-UHFFFAOYSA-N

Compound name

4-(2,2-dimethylpropanoyloxy)-3-(pyridin-2-yldiazenyl)naphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 413.10455 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

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]+	414.111826	196.0
[M+Na]+	436.093768	203.1
[M-H]-	412.097274	203.6
[M+NH4]+	431.138373	206.2
[M+K]+	452.067708	199.8
[M+H-H2O]+	396.101810	186.8
[M+HCOO]-	458.102751	212.5
[M+CH3COO]-	472.118401	227.2
[M+Na-2H]-	434.079216	203.1
[M]+	413.10400142	202.3
[M]-	413.10509858	202.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.