CID 104463

P-((4-amino-2,5-xylyl)azo)benzenesulphonic acid

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₃S

SMILES

CC1=CC(=CC(=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C)N

InChI

InChI=1S/C14H15N3O3S/c1-9-7-11(15)8-10(2)14(9)17-16-12-3-5-13(6-4-12)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)

InChIKey

NYYPWMILHLXKDH-UHFFFAOYSA-N

Compound name

4-[(4-amino-2,6-dimethylphenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.0834 Da
Monoisotopic Mass: 2.5
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]+	306.090676	167.7
[M+Na]+	328.072618	176.5
[M-H]-	304.076124	176.1
[M+NH4]+	323.117223	182.9
[M+K]+	344.046558	172.3
[M+H-H2O]+	288.080660	159.5
[M+HCOO]-	350.081601	190.0
[M+CH3COO]-	364.097251	211.2
[M+Na-2H]-	326.058066	171.9
[M]+	305.08285142	170.5
[M]-	305.08394858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe