CID 77306

3713-23-3

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₃S

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)N

InChI

InChI=1S/C16H13N3O3S/c17-15-9-10-16(14-4-2-1-3-13(14)15)19-18-11-5-7-12(8-6-11)23(20,21)22/h1-10H,17H2,(H,20,21,22)

InChIKey

OOXOSYJUYWJBFW-UHFFFAOYSA-N

Compound name

4-[(4-aminonaphthalen-1-yl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 327.06775 Da
Monoisotopic Mass: 3.0
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]+	328.075026	170.6
[M+Na]+	350.056968	179.2
[M-H]-	326.060474	179.4
[M+NH4]+	345.101573	185.4
[M+K]+	366.030908	174.2
[M+H-H2O]+	310.065010	162.3
[M+HCOO]-	372.065951	192.2
[M+CH3COO]-	386.081601	213.7
[M+Na-2H]-	348.042416	178.5
[M]+	327.06720142	172.8
[M]-	327.06829858	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe